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Part of my work consists in decipher function of unknown enzymes. To this end, by studying the in vitro metabolization of potential substrates molecules. I will use this program to draw molecule structures and share structures by excel files.

some comment

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Teaching molecular modelling, organic chemistry and chemical informatics.

Further development of the online organic chemistry homework program, ACE Organic, and use of the new functionality for teaching students at the University of Kentucky.

Evotec are currently sponsoring me to do a part-time PhD at the University of the West of England (UWE) in de novo molecule design. I have been using a number of the ChemAxon tools including the cartridge for reagent searching, Reactor for virtual synthesis, and the pharmacophore descriptor tools as a fitness function for the de novo generation algorithm. The research involves looking at evolutionary techniques (GA and EP) but more recently investigating the use of chemically intelligent software agents for novel molecule design. These agents are tasked with traversing chemical space for new chemical entities while sharing their knowledge gained during the search process. Due to the part time nature of this research it has taken some time to complete, but i am in the last stages and currently writing up the thesis (ChemAxon are fully referenced) but need around another 6 months license to complete experimentation. I'm also hoping to publish a paper on an examination of chemical space, and would be happy to present at the ChemAxon UGM next year.

Management of virtual libraries; development of new molecular descriptors; QSAR

In our group, we are working in the field of small molecules interacting with proteins in order to affect their function. The first step of this work requires using software applications as docking algorithms, and it is essential the JChem package to create a canonical Smiles representation for our molecules to obtain a good 3D representation. On the other hand, we have developed a new method to estimate molecular properties, directly from the molecular smiles code (Article in press), therefore we need a canonical Smiles representation. LogS and LogP can be estimated quickly using this method, where 10.000 molecules can be computed per second.

I am in the Department of Bioinformatics at Fraunhofer Institute for Algorithms and Scientific Computing (SCAI) in St. Augustin (close to Bonn, the former capital of Germany). Fraunhofer is a governmental "not for profit" research organisation in Germany. Fraunhofer Institutes exist in Germany, in other parts of Europe, in China and in the USA. Typically, Fraunhofer Institutes do applied research (I believe similar to the RAND corporation or the MITRE Institutes in the USA). The Department of Bioinformatics at Fraunhofer SCAI is involved in teaching at the "Bonn-Aachen Academy for Information Technology" (B-IT, please visit http://www.b-it-center.de/ for more information) in the "Life Science Informatics" curriculum and we have a history in virtual screening (molecular docking and similarity based screening). We want to use the JChem Modules for teaching purposes, demonstrating to students different approaches in the field of virtual screening and chemical databases. We want to offer a lecture "Applied Chemoinformatics" for the next winter term (2004) at B-IT and the accompanying practical course will introduce students to tools for molecular docking, similarity - based screening and chemical databases.

JChem is interesting for us as it will help us to regularly update our in-house databese that merges commercial supplier databases used for virtual screening. Marvin is used to draw and view structures under other platforms than Windows. The other products will be discovered my our lab members and if they like the package they may use some tools for teaching purposes.

Research -- Mechanistic investigations of thymine dimer enzymatic repair

We are interested in drug design and pharmacophore and structure based screening of new agonists of peroxisome proliferator activated receptors.

We have started a new Computational Chemistry Research Group, and we would like to use this in our Lab

Tools to be evaluated for use on undergraduate courses in medicinal and pharmaceutical chemistry.

Teaching of computational chemistry at the introductory level for 2nd year chemistry students. Teaching and practice of major aspects of computational chemstry as needed and used by organic chemists. Current applications include molecular modelling, pKa and toxicity prediction, tools for interpretation of all kinds of spectra, use and creation of chemical structure databases, implementation of E-Laboratory Notebooks, integration of the use of various applications in the curriculum of all grad. students.

I would like to use chemaxon software for teaching chemoinformatics to students pursuing their PhD in chemistry affiliated to University of Pune. I would like to explore the possibility of using the chemaxon tools to generate molecular properties in a distributed computing environment. We developed distributed search environment (ChemXtreme) where computing application will be tested using these tools.

Organic Chemistry Laboratory Course of Cheminformatics Input of structures, database maintenance, extraction of chemical information

We teach students the International Baccalaureate Diploma programme for Chemistry. Personally I am keen to give as much exposure to computational methods and software as possible for pre-university students.

Try to use the software to analysize our small molecule 3D database to see their similarity and/or diversity.

We will be using this package to teach cheminformatics and drug discovery classes to our ug and pg students. we will also be using this package for our pg students project works (for research)

Teaching - demonstrating the use of toolkits and web-enabled chemical informatics software in both an introductory chemoinformatics and programming for chemoinformatics class. Research - processing and visualizing large chemical datasets, demonstrating use of web service workflows for HTS analysis and other drug discovery processes Publications in preparation

I am about to embark upon an MSc in Chemoinformatics. I will undergo a research project that will involve new techniques for chemical structure searching algorithms. During my course I will be applying Java programming to a range of chemical related problems. My first degree involved the application of Genetic Algorithms to structure searching so I may pursue this further in my research. The exact details of my research have not yet been decided. The research will be conducted with a company but details of this can’t be provided at this time. I start my course on the 27th of September when more information regarding my research may be available. Thankyou!

Teach molecular modeling application in medicinal chemistry. Edit molecules and property calculations for research in several fields (anti-HIV-1 and anti-HDAC as the major fields).

To show chemical and biological compounds for students use. This will placed on a web page format and put onto lab machines. Later it will be placed onto a web site to be referred to for students studies.

The CERMN (director : Pr S. Rault) is specialized in the design, synthesis and development of new potential drugs. These scientific activities concentrate mainly, these last years, in neurosciences and cancerology. The centre is composed by 12 professors and associated professors. From 1998 to 2003, the CERMN staff are the authors of 100 international publications and 12 international patterns. Personally, I am in charge of the molecular modelling department which has , as main activities, the ligand design on a structural basis. This research is in straight relation with the medicinal chemistry and pharmacology departments. Since a few years, we developed a software package for molecular modelling coupled to chemical databases and particularly our own chemical database (more than 6000 compounds). This experience in this field enabled us to be one of the main teams which worked actually at the installation of the new national chemical database (GDS/CNRS) intended to provide original chemical compounds for investigating new therapeutics. In molecular modelling, in the last years, we demonstrated that molecular design based on 3D pharmacophores could be carried out to obtain new ligands with an unique or a multiple controlled affinity. This hypothesis was studied initially on serotonin receptors and we obtained original ligands for 5-HT4, 5HT7 and 5-HT transporter . Since one year, we have started studies on several kinases.

Software will be used in our 20 seat Silicon Graphics Classroom. Course taught in this room are designed for both undergraduate and graduate students. Also used by structural and computational research groups at the University.

Student Research for molecular and biochemical learning

The ChemAxon products would be used to create a database of chemical compounds as well as molecular descriptors for use as input in Data mining.

through use this software during my postdoc training in Canada, I think it is very powerful. Now I just back to China, and start a new group in Shanghai institute of materia medica, China. (www.simm.ac.cn) I would be very appreciated if you could provide a academic license for me. Thanks so much! The software will be use to build a public web-access sever for academic world. It will be enable a small molecule database searching, format conversion, simple descriptor calculation, etc.

I have used marvinbeans briefly as an undergrad at Brandeis University. I am currently doign research in DNA-protein interactions and am interested in seeing how Marvin can help me out

Pharmacophore descriptors (sorry guys, I\'m iin a hurry today, can\'t fill it out properly!)

Synthesis of medicinal compounds

wants to evaluate tool

Synthesis of oleochemicals

Mainly use to organize synthesis of organic compounds data for the course "Methods of organic synthesis".

performance evaluation of ligand screening methods and this is required for my project work

Computer Sciences Computer Chemical applications

Use in lecture presentations.

I have been using AutoDock to virtual screen the National Cancer Institute Database for a collaborator at Rockefeller University. I'd like to use the chemaxon software to search for similar compounds in other databases.

I am a PhD student and my research work is about some ligands and their ability to coordinate some metal ions like Cu(I), Cu(II) and Zn(II). I would like to study their ability to cross membranes.

We are currently working on the design and synthesis of chemical vectors for DNA and/or drug administration. These products are amphiphile and charged compounds, calculations offered by your tools will be very useful for our design and predictions of new compounds

to show student 3d models via a interactive whiteboard

Chemical genetics, automation and miniaturization, Organic synthesis, Computational Chemistry, RMN, LC-M, screening. Teaching nucleosides, nucleotides and DNA chemistry and vectorisation including pka, logp tautomerisation, and donor acceptor hydrogen bonding evaluation

I'm a biochemistry professor at the Medical School at Oporto, Portugal, and would like to evaluate your programme to offer to my collegues (I'm resposable for the informatics in your lab) and eventually propose to the student.

Teaching: Software will be used in CH448/748, Computer-Aided Drug Design, for property calculations and construction of demo databases; Other activities as I learn more about the package. Research: Property calculations, integration with databases, and use in conjunction with tools we have developed (e.g. Shape Signatures, J. Med. Chem. 2003, 46, 5674-5690).

I\'m working on prediction of ADME properties for applications in virtual screening

Software is to be implemented for computational/physical chemistry courses.

Abstract. Using concepts from federated databases, we propose a new methodology for the integration of heterogeneous bio-databases in the area of drug discovery. This methodology facilitates and accelerates the automatic integration of di erent data-types and formats, with an im- proved design for data management and standardization. Illustration of the methodology application is presented through the integration of two chemoinformatics databases.

The application and development of computational techniques, NMR spectroscopy, and crystallography to structural problems in chemistry. Methods applied: semiempirical (AM1, PM3), HF, MP2, CCSD(T), QCISD(T), DFT and MM.

molecular and structural biology, protein folding

I am post doc researcher in Anna Bernardi group. I'd like to use your tools for building combinatorial data base of Cholera toxin inhibitor.

We are interesting about virtual screening. Now we want to investigate the different methodics of QSAR and compare results with those obtained by docking.

physico-chemical properties of drugs characterisation of drugs correlation-studies

Teaching chemistry and Biochemistry to undergraduates in Biology, Medicine and Biomedical Sciences

Molecular visualization

The general research focus of our lab is protein structure, dynamics, folding, and function relationships. The predominant technique of the lab is NMR. My work involves structural interactions that affect the function of neuropeptides. Some of this work is also used for teaching in the NMR course. The software will mostly be used for generating figures for presentations, however it may be used to generate figures for publication. Thanks!

ChemAxon product will be used for academic research in drug design. Modeling Protein interaction with small ligands. Calculating small molecules properties, 2D to 3D and 3D back to 2D conversions of small molecules. It is planned that ChemAxon product will be integrated as part of a larger assembly of programs aimed at serving Drug Design solution on the Internet for academic usage only!. This is however not yet implemented.

I teach chemistry from analitycal to physical chemistry.

high school and pre-university chemistry. I want to incorporate it in an e-learning environment.

I wish to explore the use of these tools in guiding directed evolution experiments. In the latter, we hope to modify the structure of AOAH, an enzyme that detoxifies LPS, in order to make it more soluble and expressible in E. coli. The ultimate goal is crystallize the enzyme for structural studies.

Cheminformatics Database Construction

I am currently teaching an Introductory graduate course in Protein and Chemical Informatics. I and my students wish to use your software to provide a hands-on overview of some topics such as structure representation, chemical databases, similarity searching, property prediction, descriptors and docking. I also intend to use this for my research in understanding protein-ligand interactions.

pKa calculations on active sites of proteins.

1) to assemble a database of organic molecules with appropriate caracteristics to become lead compounds; 2) to implement an automated virtual screening using the assembled database and selected terapeutic targts of interest.

QSAR, HTS data analysis, clustering

Analysis of Chemical compounds and their Biological Interactions

Producing chemical structures for research presentations

FE education leading on to HE education HE Foundation Levels leading to Final Year @ HE institution

To teach applied chemistry to Medical School Students

Teaching: We are developing a web-based computional chemistry lab class which will be delivered to our Year 2, 3 and 4 Bachelors and Masters students. In this course we are trying to integrate all aspects of chemical drawing, property analysis and modelling within a consistent web site environment.

Investigation of percutaneous absorption of chemical compounds.

Predicted use as a tool for substructure search in various databases. This will be useful for (1) structure-based drug design, (2) search for unknown substrates for the newly discovered proteins from different genomics projects.

I plan to use the software to supplement classroom instruction in general and organic chemistry. We are currently unable to publish undergraduate student reports to the internet. We would certainly acknowledge contributions from this software in any work published.

They will be used to as computational tools to design the acceptors of fluorescent sensors which can be used to detect neutral and/or anionic metanolites. Specifically, charge distribution, H-bonding, and pKa of the acceptors will be evaluated for specific targets.

Evaluate the properties of organic molecules. Calculate PKa etc. Help to design synthesis routes.

Research: We develop statistical methods for chemistry problems. We invent data mining methods. We are particulary good at a statistical technique, recursive partitioning. We compute chemical descriptors. We work on 3D pharmacophore identification. Teaching: We work with graduate students from Noth Carolina State University and the University of North Carolina. We work mainly on thesis problems. We have a number of publications in JCICS.

The software will be used to estimate solubility and other properties of organic compounds.

Analysis of structure and determination of logP

These tools will be used to develop and include 3D images of chemical compounds not just static but in movement, for the courses of organic chemistry and pharmacognosy.

would like to have a look at the tools for our inhouse database of compounds.

I aim to identify and optimize small molecules as novel inhibitors of androgen receptors as potential anti-prostate cancer agents. I would like to request the academic licenses for (window XP platform): (1) The calculator plugins (such as pKa, lopP, logD and polar surface area) implemented in MarvinSketch. (2) License for Jchem. I will use these tools in my medicinal chemistry projects. I will use Jchem to manage an local chemical database. Thanks.

BioC/MicE 5309, Biocatalysis and Biodegradation class, taught completely over the internet. http://www.cbs.umn.edu/class/bioc/5309/idl/ University of Minnesota Biocatalysis/Biodegradation Database Pathway Prediction System. http://umbbd.ahc.umn.edu/predict/

Interactions between proteins and protein-ligand molecule. Molecular dynamics of proteins and peptides. Docking small molecules. Molecular modeling by quantumchemical methods. QSAR, QSPR. Teaching: structural bioinformatics, qsar, molecular mechanics and molecular dynamics, quantum chemistry

I am working on several QSAR models to predict properties such as oral clearance and cytotoxicity from chemical structure.

I plan to use this software in my studies of chemical diversity analysis to assist chemistry graduate students in the planning of organic library synthesis. Furthermore, I also plan on using the software in my own research as a tool for chemical fragmentation for investigations into protein-ligand interactions via computational solvent mapping.

I will be using the software for teaching and research purposes.

I do statistical research on bioinformatics and chemical informatic topics. I create methods for the analysis of HTS data. I study chemical diversity. I'm also an adjunct statistics professor at North Carolina State University where I direct thesis work of graduate students.

Use of JChem package for teaching of my ChemInformatics lectures. Research - improving high throughput docking procedures by various machine learning approaches trained on selected subset of 2D/3D descriptors.

To be used in our structure based enzyme inhibitor design research programmes

I'm personally involved in the development of new carbohydrates mimics that should bind to E-Selectin.

Research focused on comparing sub-structure based screening methods with traditional fingerprints for chemial compounds.

Teaching and research in Computational-Organic chemistry. Conformation Tautomerism Resonance Acidity Basicity

My aim is to teach the very basics of organic chemistry (school and high school level) with the model kit and web animations. Method is: Students choose molecule (say butane) from the list and get to the preparing page to reserve the parts that are needed to build the model. After that they launch the gif animation and build the model. At last (and this is where applets would be handy) they check their model rotating the virtual model. Till now I have used Chem3d-plugin on the checking page but Marvin applets would suit much better here. As You can see, the needs of my educational package would be rather moderate, simple molecules and only rotations by the user (MarvinView?). The site is public, non-profit but only in Finnish. I have also made another site for many years ago (http://pelu.jns.fi/~iroi/mol/) using Cherwell\'s appletts, but it has almost come to it\'s end. Name: Ilkka Roininen email: ilkka.roininen@kolumbus.fi

Crystallography of proteins with small molecule ligands

Heme proteins function

I teach analytical chemistry/instrumental analysis. I would like to use this program to help students understand the fundamentals of HPLC. The intent is to have students build a series of related organic molecules, have the program predict log P (or log D over a range of pH for ionizable molecules) and relate that to retention behavior. I am sure that other applications will follow from this success :-)

We will be using your tools to help us prioritize data from our neurodegenerative disease drug discovery efforts using our inhouse HTS system and data generated by Teranode Design Suite software for biological data analysis and record keeping.

development of new dopaminergic agonist

will be Used for Teaching Organic Chemistry molecular Modeling for post graduate courses and under graduate courses

Genome Biosciences R & D Projects: · Comparitive genomics in archae BACTERIA · Small molecular Data Base · H-fuel from cyanobacteria Comparative genomics: Explore life at the ultimate level of the whole organism instead of single genes or proteins. Understand by using the information found in the genomes of microbes, life’s simplest organisms, to study how proteins—the products of genes—carry out all activities of living cells, monitor environments to detect pollutants, protect citizenry from biological and chemical warfare, clean up toxic waste safely and efficiently. H-fuel from Cyanobacteria: Microbes thrive in every environment on earth, but the vast majorities DO NOT cause disease. Understanding them at a basic level will enable use of their diverse and sophisticated abilities. Develop new energy sources (biofuels). Identify Microbes that can be used for Energy and environmental cleanup activities: • Clean up toxic wastes • Capture excess carbon to help reduce global climate change • Generate clean energy sources (e.g., hydrogen) GBRI Small Molecule Database: With the inundation of novel proteins derived from genome database mining, transcript array profiling, and traditional biochemical approaches there is a tremendous need to develop more efficient methods for the discovery and optimization of small molecule ligands to help determine the biological function of these proteins. The objective of the project is to develop the capability to computationally generate structures comparable in quality to X-ray crystallographic structures but at a fraction of the cost and time. Develop technologies that allow extracting drug shape information from the dynamic trajectories calculated for modeled protein structures using virtual constructs. Identify and device technology that allows us to computationally prescreen small-molecule compound libraries containing many millions of structures in three dimension.

For better technique of teaching & for clear understanding of concepts of organic chemsitry. It well help aid in teaching organic chemistry to introductory college students.

Will be used for chemical structure drawing for publications and presentations and for estimation of compound physico-chemical properties (especially pKa and log P) relevant to environmental chemistry.

I intend to use the software for development of ADME(T) property prediction. Work is also been undertaken into the fields of hydroxysteriod dehydrogenases, epoxide antibiotics and resistance, and estrogen unwanted docking. I also plan to use the software to help synthetic chemists gain an understanding of computational methods.

QSAR studies and chemoinformatics research. Teaching a module of Chemoinformatics of a Computational Chemistry undergraduate course for students of Bach. Organic Chemistry.

I would like to see this software incorporated into our organic chemistry courses and higher. In addition, the faculty will also find this very useful in certain research applications.

We are very curious about all your tools. The depiction capabilities are quite good as well as the fast search methods for databases.

I want to use Marvin to get the molecular surface area of differente ligands to compute the energy contribution of some functional groups.

We want to implement ChemAxon chemical database machinery as main architecture in our institution. It will be used primary for teaching and optionally for research studies.

For use exlusively by UK academics for their research. Access will be free at point of access and user will require an individual ID and password. Database will consist of chemical supplier catalogue data. I have spoken to Alex Allardyce about my status as an academic and the software will only be used for academic purposes. There will be no commercail access allowed.

toxic compound database and predicting toxic compounds

Using marvin to prepare small molecules for docking studies.

I am teacher at Academy of Army Medicine. I am being studied at chemical. I need it for my job. Thank you.

We are offering a lab-course on Computer-aided Medicinal Chemistry (CAMC): the aim is to teach the students to use modern software packages (MOE, ChemAxon ...) for typical cheminformatics tasks like chemical database searching, compound filtering, structure based drug design, QSAR modeling... This is part of the curriculum of Life Science Informatics at the http://www.b-it-center.de/ . Current time table: http://www.b-it-center.de/Wob/images/36707871.pdf

clustering and docking, file manipulation

For research: I plan to use jklustor to cluster sdf data sets and other jchem tools to calculate molecular properties of data sets. For teaching: I teach an undergradutae course called \"Chemical Genomics\" and I am considering using jchem for a chemical informatics module I would like to add to the class. I would ultimately like students to assess similarity of libraries, properties of drugs vs. non-drugs, calculate molecular properties etc..

Gibbs energy prediction

My research interests are mainly the computer aided drug design, more precisely the structure-based drug-design. The Chemaxon tools are of choice for my postdoctoraal project for managing the chemical libraries with JChem and IJC but also for simply browsing large SD files or editing with MarvinView and MarviSketch.

Using all the ChemAxon tools to visualize, transform store, and search compounds and reactions. Developing a specific similarity search on reaction, including some sort of selectivity search. I would like to merge my development with the ChemAxon tools, by using the ChemAxon API supplied.

chemical descriptor calculation

I require an individual project from my organic chemistry students, and part of this involves drawing the molecules or reactions in a chemical drawing program. I am looking for a way to efficiently incorporate the use of a chemical drawing program into the laboratory curriculum.

QSAR, computational chemistry courses, drug design

undergrad chem course

Demonstrating the relationship between structure and function in biochemistry

The implementation involves teaching of chemoinfomatics using tools from CHEMAXON to undergraduate and graduate students, as well as research development of drug design methodologies.

- Teaching Chemistry 160, Graduate Quantum Mechanics - Research in computational chemistry

Using OWL, so it will help to have the Marvinsketch and associated programs available.

protein crystallography

Estimate the physicochemical behaviors (lipophilicity, pKa value, ...etc ) of drug molecules

I am a protein crystallographer with research interests in structure base drug discovery and structure based functional prediction. I have been impressed with Marvin for manipulating and viewing chemical databases but have not used it to search active sites and identify potential compounds of interest. I am interested in the enzymes of the shikimate pathway as potential antimicrobial targets. I am also constantly looking for appropriate software for teaching to try and educate chemistrys and medicinal chemists about 3D structures and how a solidf understanding of structure is necessary for effective synthesis of inhibitors.

Use of Phenoscreen software developped by S. Roy and C. Charravay from CEA Grenoble

There are two main research objectives that this license services: 1) a high throughput screening database that we're developing to handle data from our Center for Cancer Experimental Therapeutics (http://www.hts.ku.edu/), and 2) a data entry / management tool for a similar database for our Center for Chemical Methodology and Library Design (http://www.cmld.ku.edu). We also do extensive training of graduate students and postdoctoral fellows on the methods and use of virtual drug design and chemical informatics tools and consider a web-based, fully integrated suite such as yours to be ideal for such purposes.

I use it for the organic sections in general chemistry as well as in tutoring organic chemistry.

Area of metabolomics in order mainly to mine out and clean molecular pathways

I\'m interested in mostly in synthetic methods in organic chemistry and physical organic chemistry.

we are teaching MSC students using diffferent softwares

I am teaching molecular modeling at the master level. The teaching covers molecular modeling, force fields, MM and MD calculations, small molecule docking I am also involved in research projects concerning transcription factors (nuclear receptors and their partner proteins). I am more involved in ligand docking aspects, in silico ligand screening, and ligand design. I would like to use the chemaxon suite to handle the small molecule library, classify and extract the small molecule according to given properties.

We wish to use the MarvinSketch tool within the WebCT environment to assist students in passing questions and information among themselves and to the instructors. Our implementation may be based on the MarvinChat scripts, although we may find it more suitable to develop in-house scripts. We may also use MarvinSpace to present images in teaching materials presented through the WebCT system and/or via course web pages.

Edit and maintain molecular databases under Linux. Quickly estimate phys-chem parameters. Convert between mol. formats Visualize compound libraries.

We are performing research in the area of materials for molecular electronics.

Modeling of surface groups of carbon adsorbents to predict their properties and establish most realistic structure.

We wish to include Marvin on our web-based submission form for x-ray structure analysis. We are currently holding a previous licence for this, and would like to update to the newer version

Drug design and QSAR

Il use the logiciel in organic chemistry and inorganic chemistry

paint of fomula

Our research involves the generation of novel molecules using graph theory and estimation of thermodynamic properties of these molecules using group contribution theory. We use the program to estimate the ionic form of the molecules at a standard pH near 7.

To show students in Biology and Chemistry the attachment of bonds on chemical compounds.

Organic chemistry courses I teach and bioorganic chemistry research with undergraduate students. Research focuses on polymer-supported thiol reagents involved in protein folding.

I compare different programms for presenting chemical structures in the view of using them in high schools. Candidates are IsisDraw, ACD/ChemSketch, C-Design, MarvinSketch and, as a non-free version, ChemDraw. It is planned to publish the results in one of the journals for the didactics of chemistry

I am an academic staff, teaching medicinal chemistry and organic chemistry. I\'m using Linux for my studies and I would like to try JChem how it works!

calculation of properties and descriptors. visualisation.

Illustrating biological structures and their components (carbohydrates, lipids, nucleic acids peptides & proteins) largely for first and second year students.

Synthetic organic chemistry,synthesis of heterocyclic compounds.

MY INTEREST LIES ON MEDICINAL CHEMISTRY, DRUGS DESIGN, QSAR, MOLECULAR MODELING AND BIO- AND CHEMOINFORMATICS.

Our group (The Molecular Design Group) is involved in utilising a wide variety of Computational Drug Discovery (Virtual Screening) techniques to aid in the search for novel lead candidates of targets such as Nuclear Hormone Receptors, GPCRs, Anti-tubulin and HSP90. Chemaxons tools would be key in this screening process and importantly in lead optimisation of identified hits.

pKa calculation for various compounds

Research Application: Database Docking and Pharmacophore Modeling Target Proteins: 1) T. cruzi DHFRTS; 2) Vaccinia Virus Proteins (dUTPase, UDG, TK)

I teach a range of courses in chemistry (Diploma International Baccalaureate) and would like to use Marvin a chemical drawing program, and promote the use of MARVIN in workshops for teachers that the IB ask me to lead.

I am developing tutorials for organic chemistry. I began using the marvin applet about two years ago, but got sidetracked. I am now returning to the project.

I\'m the director of the OWL project and we work cooperatively with the Chemistry department here on grant based educational research. We also work cooperative with Cengage Learning who license our software (and ChemAxon software) as part of the commercial OWL system. I have met with the ChemAxon team many times to discuss our ongoing relationship.

Development of UniPathway database: UniPathway is a metabolic pathway database used in UniProt knowledge base UniPathway web site http://www.grenoble.prabi.fr/obiwarehouse/unipathway UniProt web site http://www.uniprot.org Development of the Rhea databse (in collaboration with the EBI) http://www.ebi.ac.uk/rhea/

1) Fingerprints and clustering, similaity search 2) Calculation of LogP and other properties 3) Pharmacophore search and docking All this for non commercial purposes.

General Organic chemistry

We work on establishing structure-activity relationships related to pharmacologically important enzymes.

To show live demonstrations of chemical structure and properties during undergrad Chemistry course lectures.

Virtual Screening. Structure-Activity Relationships.

The use of all modules is requested to use in drug design.

Environmental Qsar

Drawing, rough estimate of parameters like Pka, logP etc, exploring some more benefits.

Software will be used for research Please provide me with the license file as a separate attached file

QSAR model for environmental molecules

Reasearch: We are working in the field of data mining of HTS and molecular data. Our primary goals are ligand optimization, chemical space representation and visualization and HTS of nuclear receptors. Teaching: Our laboratory guarantees and runs bachelor and master program focused at software engineering for chemical applications, bioinformatics and chemoinformatics. The Chemaxon prodcuts will be used both in our research (data storing, various molecular data manipulation and infformation mining) as well as a teaching systems for our students.

Assist academic researchers in carrying out high-throughput screens of chemical libraries

HPLC separation science molecular interactions

Molecular configuration as it affects biological activity, as a demonstration tool

QM/MM calculation molecularf dynamics

Cheminformatics lecture

I am working in the field of modeling Structure-Activity Relationship with an intensive use of Machine Learning techniques. I need some of CHemaxon Tools to compute molecular descriptors.

modelling of ligands for protein docking experiments

I am developing a biochemical informatics software for working with metabolic pathways.

large scale metabolic models need the strong background in chemical compounds, which are used in model. We are developing Edinburgh Chemical ontology for unambiguous definition of compounds and relations between them.

For some web display, but mostly as a structure drawing package for students.

I am teaching chemistry with pupils about ESO

Use of the software in method development. Visualization of chemical reactions, p.e.: fluorescence products. Main field of work is analytical method development within the clinical environment of university hospital.

biophysics

Main use would be for preparing scientific papers as well as different e-education material. I'd like to be fully included in my review on chemical drawing programs.

I am researching applications of retrosynthetic analysis with particular regard to enantioselective chemistry and stereochemical synthesis strategies. I have a need to inspect RD files of reaction examples and JChem for Excel enables me to view each reaction and visually check reaction atom-atom maps

Computer chemistry laboratory: molecular mechanics and general computer chemistry

People can draw a molecule and post it into the forum if the need it to ask a question or for the answer.

Creating teaching resources Use for students

The molecular foundry at Lawrence Berkeley National Laboratory serves as a user facility to train visiting scientists, post-doctoral fellows, graduate students and undergraduates to use our facilities and know how to conduct cutting edge research in nanoscience. Many vendors consider our facility an acadamic institution for licensing and pricing. Please let me know if we will qualify for your program. For additional details on our facility and program please see our site at foundry.lbl.gov

drawing

Aim: to show the shape and the 3d structure of molecules to nurses during seminary. Thanks

Teaching: Part of PhD program in Med Chem Research: Inhouse chemical database, including small molecules, natural products and modified peptides

Teaching: Generate structures - save as *.mol files Use these to generate SMILES and IUPAC Names Use these as input to Energy Minimizations using GAMESS or PCGAMESS Generate LogP, polarizability, Polar Surface area to correlate with TLC rf values Measure bond distances, angles and dihedrals No web site implementations are in progress now.

Inorganic Biochemistry and molecular structure

For the teaching of organic chemistry

master courses on chemoinformatics, see http://infochimie.u-strasbg.fr/master/master_home.htm

I am a Principal of the Foundation for Chemistry. The Foundation for Chemistry is a consortium of Scientists conducting research in Organic and Medicinal Chemistry and Material Science. The Foundation offers expertise in Organic, Medicinal, Polymer and Computational Chemistry. In silico tools include molecular orbital and molecular mechanics applications and molecular docking tools The Foundation has developed a new paradigm for similarity transforms and has published extensively in Qualitative Structure-Activity Relationships and Qualitative-Structure Property Relationships. The Foundation is an unfunded, no budget and non-profit organization We fully comply with all of the requirements of academic software licenses.

e-assessment examples

These softwares will be at Computational Chemistry classes. In there, they will be used to ilustrate chemical principles, reactivity and molecular design. In research, they will be used to prepare presentations and to ilustrate chemical principles on Molecular Modelling.

Drug analysis baseed on the clustering

I am using JChem to open Japanese ethical drug structures to the internet and to make groups by structural similarity in these drugs.

Will use for on-line teaching for general chemistry and physical chemistry.

Development of an application for the storage and the management of a chimiothèque in the laboratory. It is not an activity of research but a service with the researchers.

development of practical sessions for undergraduates in computational chemistry

I teach a molecular modelling course for chemistry majors. I intent to use Marvin software as a drawing tool. I am doing research in computational quantum chemistry and chemical bond and Marvin is very useful to draw the chemical structures and to help to interpret the optimized ones.

This is a renewal request as my previous license seems to have expired - I've used JChem Excel and it's great! I would like to continue to evaluate this app for teaching (Year 3). I have little control over installation of addins to general access machines so I cannot say if I will be able to use it widely. I have and will continue to investigate the addin for our research.

Principally teaching, with perhaps occasional research use. See my web site -- http://ed.augie.edu/~viste/ and the presentaton listed there Exploring Chemsoft Software Ernst J. Schumacher, Department of Chemistry and Biochemistry, University of Berne, Freiestrasse 3, CH-3012 Berne, Switzerland and Arlen Viste, Department of Chemistry, Augustana College, Sioux Falls, SD 57197 Presented at the 228th national meeting of the American Chemical Society Philadelphia, PA 25 August 2004 I think that ChemAxon tools may be useful at our upper division levels. Alex Allardyce encouraged me to submit this application.

This is a course on Molecular Modeling, and wish to show to my students the current status of modern software, integrating distinct modules with powerful capabilities, web-aware. Your product is ideal.

I use this in the classroom to draw chemical structures. I also use in making structure for test and quiz purposes.

Teaching English students 11-18

Research is focused on chiral HPLC separation. Data mining, Pharmacophore, QSAR and molecular modeling techniques are used to epxlore the enantioselective recognition process.

I want to see substrate specificity of protease. so I need the program to explain structure- specificity relationship

I am m doing protein molecular modelling work. Before that,I need to get the partial charges Pka and polarizability results of some compunds.

I would like to use the tools in two aspects. The first will be for research. I currently work at a NIH-funded center that is interested in developing techniques for building block selection and diversity analysis of combinatorial libraries. The second aim is to teach undergraduates in an introductory organic chemistry course about cheminformatics and QSAR. This aspect will hopefully grow into an integrated part of the course.

current research interests: plant extracts and cell signaling. Use of plant products as alternative to antibiotics and anti-virals in livestock production. Program requires an understanding of chemical structure, identification of compounds of similar structure and predictive infor mation regarding chemical stability. Research will be published with outcomes have direct benefit to agricultural production.

Virtual screening of small molecule binding to RNA and protein targets

We currently operate a small research laboratory employing several graduate students. Our principle aim is development of novel pharmaceutical compounds for treatment of tropical diseases, cancer and HIV. We hope to use your tools to store and manage information regarding these compounds. Another aspect of our lab involves teaching and training of undergraduate students. We plan to enable a web application allowing these students to learn more about the research in our laboratory.

Screening of a large list of substances in sdf format for interesting candidates for a study of solvation behaviour.

I begin a stage in this laboratory (my first) and i need a programm that be able to indicate me some of characterization of molecul and maybe biomolecul?

Sir, your software package is used only for teaching & research purpose only. Your software is very much usefull in calculating pK parameters. Thank you

Software will be used both in class (15 students) at advanced level, master student thesises and original research work. We will use software for descriptor analysis, such as estimating pka for groups of ligands and for visualisation.

Cheminformatics, particularly QSPR models for ADMET properties.

The software will be tested for using within the practical courses by students of Pharmacy. Generation of 3d molecules to get an impression of shape and properties of the inspected molecules. If it is able, the software will also be used for generating 2D and 3D structures for different databases. (www.wisda.de)

Recearch project is dedicated to molecular modeling of G-protein coupled receptors and rationalizing data on ligands' interactions.

virtual drug database construction

I would like to use this package primarily as a visualization tool. I see its value for all levels of the chemistry taught at our college. It would be especially valuable to the organic and biochemistry students. The calculation plug-ins would also be valuable. In addition to traditional chemistry classes, I teach online chemistry classes. The web-based tools in this package would be ideal for online activities for the distance learning students. Students in traditional classes would benefti as well. I am the key person that helps other instructors adopt new technologies. If I am successful, then I will mentor other instructors in utilizing these great tools.

Molecular modelling, QSAR, QSPR models

My main area of research is the discovery and application of multicomponent reactions. I will use Chemaxons software mainly for the generation of virtual combinatorial libraries and the calculation of the physicochemical properties of the members of those libraries.

Course for Master of Pharmacy Undergraduates \"Computer technologies in Pharmacy\", \"Medicinal Chemistry\" Performing of in-house database searches, virtual screening.

Research: Data integration and molecular structure handling for metabolomics Teaching: Mass Spectrometry and chemometrics and cheminformatics at University of California, Davis

Evaluation and design of taste ligands

G-protein coupled receptors, QSAR

Main objective of our research is the assessment of the environmental behavior and fate of contaminants at contaminated site at a large scale. Teching activities comprises human health and ecological risk assessment lectures and the development of conceptual site models.

I hope to use this software to provide third year chemistrystudents with experience in the use of cheminformatics software. The software will be used for a minimum of two three hour sessions. The first session will involve the use of Marvin Sketch and the calculator plugins. The second session will involve the use of Instant JChem. I will be preparing procedures whcih will evolve as I become used to the software myself.

Work on effects and side effects of essential drugs. New focus on drug-protein interactions.

Investigation of molecular interaction from ab initio level to molecular mechanics.

We are doing some compound screening against our small molecular libraries. I am interested in developing a web-based structure search application. I have some experience in JAVA programming and MySQL database. I will spend my weekends on this development. (The database is not accesible at this time. )

To explain chemical subject in class, specially about how to calculate the chemical parameter

Retrosynthetic analysis Organic Lab reports

Chemistry teaching

Removal of emerging contaminants from potable water.

Chemoinformatics methodology: pharmacophore fingerprints, similaity search using fuzzy logics, QSAR

search for chemical analogs and known activity

Design of drugs for neurodegenirative diseases Chemical Properties Prediction

Prof. Amiram Goldblum\'s laboratory of molecular modeling and drug design develops algorithms and computer techniques and employs them, as well as other computational methods, for solving problems in structural biology of proteins and associated problems in ligand binding and drug design.

Starting to work on a new chemoinformatics project and therefore I like to get to know the state-of-the-art in this domain.

Model Making for drug design 3 D visualisation of molecules. Receptor Docking studies. Lead optimization.

I am to evaluate these tools for undergrads & postgrads training in order to develop their skills in computational chemistry.

Prodrug Engineering

In our group, we are working in the field of Chemoinformatics and our aim is developing small molecules interacting with amyloid peptides in order to find new theragnosis agents for Alzheimer's disease. In the first step of this multidisciplinary work it is essential the use of JChem package for the in silico selection of best candidates from a large number of commercial compounds. Moreover, the subsequently application of structural filters as well as hydrofobic parameters (clogp, TPSA) and Lipinski's rules enables the selection of the best molecules for further chemical and biochemical assays. Recently, all these results have been published. Nowadays, we are working on the development of new molecules with different scaffold.

Evaluating for teaching chemistry

1. Evaluating for teaching chemistry 2. Our research includes virtual screening by SVM, docking and QSAR methods. The role of our group is to find natural compounds with potential anti-depression activity in cooperation with other departments of life sciences of the University of Tokushima.

Structure based drug modelling research

we intend to introduce molecular modelling to students who are yet not familiar with such software. In research we are especially interested in the calculation of properties.

this software will be used to teach the B. Pharm undergradutes for explining various reactions and their mechanisms, different types of reaction, stereochemistry Involved, This will help them to understand an indepth knowledge of subject. This will also help the M. Phram students in their reserch.

teaching structural biochemistry for student nivel baccalaureat STLBGB . academic site in the future .

www.bindingDB.org

The software will be used to determine Log P and Log D parameters of molecules that we are developing as inhibitors of a schistosomal cathepsin D enzyme. Molecules can also be inhibitors of plasmepsin II and will be tested against the malarial parasite. All research is strictly academic and will be the subject of several publications in the near future.

Drug discovery - especially antimalrial and tuberculosis

qsar modelling,virtual screening

Preparation of scientific papers and reports on the therapeutic effects of drugs, the toxicity of foreign compounds and their metabolism. Basic reseearch into these topics.

We synthesized several heterocycles compounds (benzodioxins, benzofurans, etc) and stuied their biological activity (enzyme inhibitors, receptors agonist and antagonist activities). For the interpretation of these results, we would like to use the calculation of several properties (logP, logD etc.) of our molecules.

The NIH Chemical Genomics Center is a component of the NIH Roadmap initiative. We are a non-profit center that aims to create small molecule probes for use in the study of biological systems. During this process, we are screening a small molecule library against a diverse set of cell-based and enzymatic assays. We will be following up compound series of interests to further optimize potency and solubility. All data and work done at the center will be freely available to the public via NIH database PubChem and via our website. One that makes us unique is that we'll be depositing over a million dose response curve data as part of our primary screening campaign. ChemAxon software will be used througout all aspects of chemistry. We'd like to use your tools for public web-based access to our repository of data. We're interested in contributing all customization and code we build inhouse to the general community. We would also be interested in citing your software in our work.

We are currently developing a new method for the calculation of Gibbs energies for enzyme-catalyzed reactions. For this purpose, we need a pKa prediction module.

Database of commercialy drug like coumpounds. Database of humanGPCR and ligands. Database of scaffolds ...

I will be using this for my research work.

Evaluating software for the purpose of relating pKa values and polar surface area values to water soluble species in petroleum products

We are having our bioinformatics laboratory which includes some bioinformatics and cheminformatics tools. We wish to construct a local database of small molecules which are freely available from web as well as the molecules developped from our department during research work. So in this connection we would be using your jchem package. In addition to that I am doing a research work in "Development of drug molecule for Lymphatic filariasis" in VCRC (Vector Control Research Centre, Pondicherry, a WHO collaborative research centre under control of India Council of Medical Research) VCRC profile can be found in following website:(My research head is Dr.K.Balaraman) vcrc@vsnl.com In this work i will use your marvinsketch for finding molecular descriptors and drawing some leads for searching

Je voudrai tester l'aide que m'apportera ce logiciel dans mon enseignement (chimie en classe préparatoire)

Seems like a nice viewer for looking at molecule structures

drug design, screening

1. Study biochemical structure and properties of bacterial cell envelope. 2. Study chemical nature of molecules involved in cell-cell signaling and communication.

I am working as a Professor and Head, Department of Applied Chemistry and pursuing research in the field of Computational Chemistry with an emphasis on Molecular Modelling and Drug Design.

I need the structural details and properties of certain organic molecule, for my research which invovles synthesis and application of gold nanoparticles. I am trying to functionalise gold nanoparticles to construct a quantitative heavy metal ions sensor. I am also trying to understand the phenomenon of growth of nanoparticles. Both these aspects require structural, physical, and chemical data of organic molecules that are used as capping agents for stabilization of gold nanoparticles.

se implementara para alumnos de la carrera de bioquimica el uso de tecnologias de la informacion a traves de este programa con el fin de enseñar el uso de herramientas que le permitan usar los conceptos quimicos basicos. en el ambito de investigacion se usara este programa con el fin de analizar macromoleculas y sus reacciones que participen de la via glicolitica.

Teaching of principles of molecular modeling to pharmacy students. Issues like the theory of molecular orbitals and QSAR are presented. This software will facilitate comprehension of these topics. Research on molecular descriptors for QSAR studies on active compunds obtained from medicinal plants.

Understand how users comprehend large chemical models.

we are studied the anticancer drugs

Structure-Drawing for lectures

None at this time.

I am Doing the Ph. D. Work on some novel Molecules Which are related to Adenosine antagonist, Anti-HIV, TNF-a inhibittor etc. I have 10000 molecules library so i want to screen them through vertual screening. our centre is mainly based on accademic education only and we want some funds we serve some pharmaceutical companies for funds. Your software is not used for comercialization that i give you gurentee for same.

For use in Master Thesis concerning virtual Library design

Teaching Chemoinfromatics applications for pharmacy students. Molecular models, properties calculations, database search, generation and application. Research: Property calculation of potential synthetic targets, database search and construction for new antitumor compounds.

I teach Biophysics. I teach students of medicine, stomatology and pharmacy. The area of my research are the interactions of plyphenolic compounds with bilogical and artificial lipid membranes, using a cuple of methods (microcalorimetry, EPR, spectroscopy etc.). I would like to use the molecular modelling methods in my research.

chemical structure standardization, fingerprint calculation, molecular similarity searching using fingerprints and MCS, local databases of chemical compounds.

polymer material science

1] Structure Drawing, techniques and use 2] Reaction Presentations 3] Interaction of chemical compounds 4] Compound screening for drug design 5] Basic parameter calculation for QSAR

analysis of QSAR properties of organics compounds

I am currently an instructor for chemistry teachers in the french speaking part of Switzerland. I try to develop programs in Java 3D for chemistry education. I have not fully tested, for the time beeing, your MarwinSketch and MarwinView but I hope to be able to do so very soon. I shall attend the ChemAxon user Group meeting in a few days in Budapest.

I am interested for a first part in the description of the protonation state and the conformational state of chemical compounds at particular pH value and for a second part, I will use these compounds to experiment new molecular descriptors

doing the virtual screening

In this study, the crystal structureof an enzyme from Plasmodium falciparum is employed as target for ligand discovery. The primary goal was to use rational design approaches to develop novel inhibitors to this enzyme, and to perform subsequent in vitro screening against the recombinant protein. The rationally designed ligands needs to clustered now to determine a few core structures to use in the in vitro screening against the recombinant protein.

Evaluating the physical and chemical properties of diisocyantes and known inhibitors of the enzyme GGT for doctoral dissertation.

Bioinformatics training at MSc level. Project students research projects.

We are currently performing several whole organism high-throughput screens (HTS) using ~250,000 diverse small molecules of drug-like and natural product-like small molecules in the Institute of Chemistry and Cell Biology (ICCB) collection at Harvard Medical School. To date, we have identified highly active molecules by HTS in the ICCB collection. We would now like to use the Jclustor tool of JChem for clustering, diversity calculation and library comparisons to sort these large numbers of compounds identified in our HTS(s) that need to be rapidly analyzed.

Textile Processing effects of different chemicals and dyes.

Teaching: -Structure drawing for presentation and data handling Research: - probable ionization state prediction - file format conversation - in-lab database handling

organic chemistry natural product chemistry

DrugBank

I have a current research license and would like to add teaching to this as well. I\'ve seperated the uses below to present salient details. Research: We plan to begin using Instant Jchem for our compound repository. We haven\'t used any chemaxon products for research to date but we\'re re-evaluating our software and may begin to do so. Teaching: We\'ve developed a drug discovery web portal for use as a research and teaching tool for academic organizations. This portal is hosted by the Ohio Supercomputer Center and turns any command line application into a graphical web service. The portal gather applications from distributed computers and offers then through a common website and manages them with a single user account. We manage both research and student licenses. For example, openeye requires each researcher to obtain an indiviual license which they forward to us to activate the ability to work with their own data. Student licenses simply enable students to work with data we provide in tutorials.

Construct a database of small molecule with their biological, physico-chemical, and molecular descriptor properties. For Knowledge extraction and Data minig for virtual screening

Teaching bioinformatics courses such as Structural Biology and Computer aided drug design. Designing drugs for viral targets and cancer targets like protein kinases and drugs for diabetes treatment.

student

glycobiology, docking of suggars and proteins molecular modeling structural biology molecular dynamics and Monte Carlo simulations

I am trained my student to study and compare the file formats, and it is hard to find one support RGfiles that is suitable for a group of compounds of the same scaffold but with various alternative groups. If this package is good, I will continue to implement a web site for scaffold searching system...

We would use the chemaxon tools to teach organic and biochemistry. Our primary application is drawing, naming and 3d viewing of basic structures in the above course. Secondarily access to Fragmenter, Reactor and JChem Base would also be of interest. Typically these classes only have enrollments of 1-3 students and are taught in alternating years.

My scientific and research interests are mainly in the area of chemoinformatics and include the development of new methods and software.

research implementation about screening databases and calculating descriptors and generating databases

teaching organic chemistry

we are trying to develop a versatile screening tool which would be able to calculate similarity and the topological indices

Studying small molecules inhibitors of protein - potein interaction in different chemical spaces, using different descriptors (via different similarity search tools and metrics). Teaching/helping coworkers and visiting scholars to design novel synthesis using pharmacophore search or other similarity search tools.

monolayer

To draw two dimensional structures of the ligands/detergents/lipids used in the study. Potentially also for use in website development.

Your software will be used in order to create a number of chemical descriptors to be used in the construction of Quantitative Structure-Activity Relationships (QSARs). At present our research group is involved in creating QSARs for placental transport, skin permeability, melting point prediction and blood-testis barrier permeation.

Pubblications

study the structure, function and kinetic of C-24 sterol methyltransferase

Capturing commercially available screening compounds and building blocks / intermediates Describing the synthetically accessible universe of compounds, reaction modeling and mining Statistical and non-statistical data analysis and clustering (in context of chemical information) HTS data analysis, structural features, pharmacophoric, spacial, visualization, protein receptor - ligand interactions virtual screening and QSAR

We are synthesizing small organic molecules and evaluating their properies as ion channels and carriers.

I am in a feasible project to find new drug scaffold for CNS stimulation. I am also interested to use the plant as the sources for drug production.

We aim at building a local database of commercialy available compounds for screening allowing us to selected the best compounds to be tested in the assays available in our institution related to neglected diseases such as leishmaniasis, tuberculosis, malaria , chagas'disease, schistosomiasis. Calculated properties will be used to guide the selection of compounds and together with the biological results, to perform QSAR studies and buid prediction models. Screening and chemical data will be stored in the database. Marvin will be used to draw and visualize structures. Apropriate derivatives will be planed using REACTOR and FRAGMENTER. The later will also be used to build databases to detect privileged fragments and help in the hits to lead development.

constructed titration curves, bond chemistry, solutions, polymers

The softwares would be of use in my postdoctoral research project. I am working in the area of development and applications of QSARs to study carcinogenicity of organic pollutants.

Organic synthesis cource Piperazine chemistry

We intend to compare our newly developed molecule descriptons methods with the state-of-the-art methods.

Biochemistry

I wanna show my studens how usefull is to apply the tools implemented in the software. Addiotionally, I want to use this tools for my own research

The package will be used as cheminformatics tools for drug design and discovery.

a simple program for roughly estimating pKas, partition and distribution coefficients, and such for given molecules

This application will enhance what is taught in the classroom.

Basic chemoinformatics. SMILES language. Molecular modelling. Structural Biology

Marvin software help me to plan my syntheses. Mainly I use marvin sketch and its plugins (pka, molecular weight etc.) Sometimes marvin spaces is needed. In future we plan to start laboratory database of chemicals. We plan to use chemicalinventory.org software which is based on JChem.

Will be using for similarity calculation along with teaching

I would like to use the software to calculate properties of our compound libraries for virtual screening.

Assit students in visualizing and understanding the chemical rection process, structure of sloids, liquids and gases.

software to manage chemical libraries, to analyse In vitro Screening data; development of new methods to do virtual screening ChemAxon Tools were used especially by a student of mine, Samia Aci who has left the laboratory. The Academic license was under her name, and I would like to go on the work to finish it and especially to write articles about it.

I'm research about new antimicrobial peptidomimetics active against bateria that produce biofilms

Use to teach chemoinformatics to postgraduate students. In the future, PhD students might be interested in using the software in their research (no plans at this time).

We would like to use Marvin software to view molecules.

tutorials for undergraduated students

The focus of our research is cancer targets as related to the disease in children. The Wells center for Pediatric Research has close ties with Riley Hospital for Children in Indianapolis. We would like to use the various ChemAxon tools in support of these research efforts. Specifically, the analysis of targets and potential molecules that inhibit or interact with the various identified targets.

Evaluation of impurities in environmental samples

I would like to use JChem tools for my work on virtual screening.

I would like to calculate some properties of a natural compunds family, log P and some other descriptors to correlate them with biological activity.

D.Sc. thesis suport on chemoinformatics regarding nerophysiology of schizophrenia.

Analysis

I work on chemical databases management. I plan to use JChem to add 2D pharmacophore in my database.

use for research purposes at the University of Cambridge in the field of dynamic combinatorial libraries. The software will be used for estimation of pKa and LogP

i will be usuing 4 sar & molecular modeeling

I can use this application to show our students how to measure the chemistry parameter and how to improve art-skill in Drug Design Actually, I am happy with this tools, specially for explaining the drug design subject in our curriculum thanks

I would like to incorporate accurate structures and modeling into my general chemistry, organic chemistry, and biochemistry courses. I am eager to adopt a software that is user friendly while maintaining accuracy.

We are running the database, Biosilico. It is a web-based database system that faciliates the researh and analysis of metabolic pathways. JChem, one of components, plays a role in searching the chmical structure. In addition, we use Biosilico in a teaching curriculum for bioinformatics.

Prediction pKa Teaching medicinal chemistry course

I plan to use the ChemAxon tools for the purposes of my Ph.D. research. The goal is to use JChem and other ChemAxon tools for the analyses of chemical datasets and the development of my own algorithms and workflows for chemical data exploration.

We will be using the tools to attempt to "grow" compounds that are readily synthesized.

Drug toxicity assessment.

Development and delivery of online learning for chemistry students

creating a drug database

Building electrostatically self-assembled thin films using polyelectrolytes. Need prediction software to predict pKa, charge, etc. of polymers and small molecules to be used in thin film assembly.

To supplement the teaching of physico-chemical proerties of drugs.

I want to get a few value of the chemical substance.

I will use this software through all the course i teach, general chemistry, quantitative analytical chemistry, and instrumental analysis. Chemistry is a very visual discipline and the more students look at structures of molecule to understand concepts the better in my opinion. I will also be using the software for my research group when they need to do group meetings, talk about their research at conferences and on their web page. Journal articles will be published on the incorporation of this software in a website on flow injection analysis (www.fia.unf.edu) in addition to our scientific publications on chemical warfare analysis.

Drawing structures for display in class.

CERMN (Normandy Center for Research and Studies of Drugs) is specialized in the design, synthesis and development of new potential drugs. A new interface for managing our in-house chemodatabase and calculating molecular descriptors, fingerprints, protonation states... is in progress. We are also part of the National Chemolibrary (http://chimiotheque-nationale.enscm.fr).

I generally use SMILES for structural analysis and would be interested in using the molecular descriptors available from Chemaxon. I would need to investigate the software more thoroughly in order to find out further potential uses in my research.

Our main interest lies in chemogenomics, by finding novel relationships between ligand and target spaces. Typical applications are the prediction of ligand selectivity for numerous targets or target selectivity for numerous chemotypes. As such, we develop and maintain several databases using ChemAxon products.

Medicinal Chemistry Programme(MCP, National University of Singapore) is a multidisciplinary initiative involving departmental staff members across the Faculties of Science (Chemistry, Pharmacy, Biological Sciences), Medicine (Pharmacology) and Engineering (Chemical and Biomolecular Engineering). As a research staff under MCP, I'm supporting the research activities including molecular modeling, chemical database applications, cheminformatics and bioinformatics. Chemical database is one of the most important assets of this collaborative project. The current chemical database system is based on the in-house code written in PHP and ruby. I want to revise it with validated cartridge software.

My research work concentrates on the borad area of molecular recognition phenomena. The interaction of small moelcular systems have been studied well. However, the level of understanding of the biomolecular interaction at the molecular level is not good. To start such type of work, I need this partocular software. Although there are many such softwares, I find this has many options and would be helpful.

I'd like to evaluate this software for teaching students in my courses to draw/visualization of medium size organic molecules. We use GAMESS for computing and need some tools for input files creating.

We would like to investigate the use of JChem for various projects in the lab connected with virtual screening, preparation of databases for virtual screening, clustering, similarity searching, and other related applications.

We will be using this software to supplement the Organic Laboratory exercises.

Teaching an introductory course in cheminformatics and drug design. Students will learn various softwares and become familiar with web-based tools.

We are academician from India require to study the cheminformatics and Bioinformatics to our student and carry out research in the same area with very focused research topic.

1. to cluster library of compounds used in drug screening project 2. to cluster building blocks used in comb lib

to build moleculs and use to teach in the clasroom

STRUCTURAL CHARACTERIZATION OF PROTEINS INVOLVED IN DISEASES. MY INTEREST IN YOUR SOFTWARE WOULD BE TO EVALUATE THE CHEMICAL CHARACTERISTICS OF COMPOUNDS HAVE BEEN DESCRIBED WITH PARTICULAR BIOLOGICAL ACTIVITIES AGAINST THESE PROTEINS

we teach molecular modelling to our postgraduate student.

Drawing Drug Structures for Medicinal Chemistry Courses

I am looking for an applet which can handle Lewis structures so I can add questions to current web pages that aid teaching General Chemistry concepts. PLease see http://undergrad-ed.chemistry.ohio-state.edu/ under the \"Gneral Chemistry\" link. If successful we would then like to use the applet to generate a test bank for our undergraduate students. See also http://chemunder.chemistry.ohio-state.edu/under/chemed/qbank/quizmain.htm If possible under the license agreement we would also like to add questions using the applet to the test bank within our course management system (D2L).

We are doing ligand and structure based design for Gamma-aminobutyric acid transport proteins (GABA, GAT1-GAT4) and would like to use Marvin and JChem to 1. enumerate screening candidate libraries 2. setting correct pH protonation states before virtual screening. 3. maintain our own library of available compounds

I may use it to draw chemical species to include in research papers or other presentations. It is also being considered for implementation into a chemical database so that the structure of the species can be displayed and manipulated. The pKa tool may also be of interest in dealing with solution phase reaction mechanism generation. The pKa tool may give a general idea of what the equilibria of reactive intermediates may be, though I am interested in how these predictions are made.

I am working on pharmacophore generation and evauation and CADD for new drug discovery and lead optimization. I am planning to use chemaxon for analyze my pharmacophore results by using logP and H-bond donar/acceptor (lepenswki's rules)

I require the pKa plugin to estimate the protonation states. They will be used for Gibbs free energy computation to get equlibrium constants. They will be used to study the thermodynamic feasibilty of large metabolic networks.

Research: Edit/visualize molecules, property calculations, management of virtual library

We're addressing tropcal disease like Malaria through Structure-based drug design. The first step being training our young students to approaches completely new and low cost. Our small and very young University wants to draw attentionon developing countries responsibility and implication in Health solution in area where Pharmaceutical Industry disengages.

I teach a senior-level courses in cellular and molecular biology and molecular genetics. Marvin Sketch and Viewer will be useful in drawing structures for these lectures. I have had an academic license for earlier versions, and am applying for an academic license file for the most recent (2010) version.

I have not yet examined the full capacity of the software to be able to tell how to implement all aspects of use. I am certain that the software will be useful for teaching and research in Biochemistry and Medicinal Chemistry, which are my fields of interest.

I am teaching environmental biochemistry course for students of our department. I want to teach students the ablility to sketch the small chemical molecule , view and manipulate 3D structure of protein and DNA. Also i want get the ability to calculte the pKa and other properties of environmental pollutants and construct a small database for them. I think this software package is a good choice for these purpose.

hetrocyclic chemistry of indoles & oxindols. Anti parkinson drugs.

We need this software for academic research. We are working non-profit research institute. We need to use this software to develop web tools for classifying small chemicals our service will be free for public. With Regards Raghava

...to be used on General Chemistry Online (http://www.generalchemistryonline.com), a free educational site, to augment new segments on bonding and solid structure, and to replace Chime in the Common Compound Library.

I will use it as a visualization tool for my elementary bonding analysis.

Using the Chemical Inventory database system to keep a track of research chemicals.

Preparation of structures for ab initio calculations

I teaching Biochemistry and currently use Jmol for web visualization of amino acids, nucleic acids and proteins. I would like to try the JChem suite.

Tool for undergrads to create identifiers for structuress that the have drawn

ChemAxon Software is to be used within the Computational Chemistry and Molecular Modeling Laboratory oF SOP/WVU, http://www.hsc.wvu.edu/sop/compchem/index.htm as a visual aid to the course Pharmacy #780 (Introduction to Molecular Modeling).

I will be using the Marvin Software Package to create and visualize biochemical compounds. Additionally, I will use the pKa plugin and the converter software.

We are developing new bioanalytical methods for quantification of mostly antimalarial drugs. pKa, log P etc will be used for method development purposes and cited correctly once the assay is published.

My research is examining how dissolved organic matter influences the fate of veterinary antibiotics. The software will be used to investigate various chemical properties of the antibiotics, such as pH-dependent speciation.

our aim is dedicated to neural and mental pharmaceuticals to insure human mental and physical health.

I will use the tool for my research on quantitative structure retention relationship.

we are currently a small group of 15 chemists and 15 biologists working towards finding new medication for pain and obesity. The research is based on the canabinoid receptors in brain which could be used as a target to change the chemistry of emotions!!!!

calculating and designing the DNA and base pair

I like to use the pKa calculation package to predict pKa values of the organic compounds I am synthesizing in the lab.

Building, manipulation and visualization of structures for my biophysical research. Currently this involves the molecular dynamics simulation of bilipid layers. Also some investigation of molecular properties to help to construct molecular topologies.

General structure drawing tool for lecture overheads, for preparing handouts for lab classes, etc.

I would like to see the database system implemented via JChem to compare to that available via MDL. It may be used in a chemoinformatic class for MedChem students to show them the type of software commonly found in industry for searching chemical databases. In terms of research, a large number of chemical structures need to be stored and easily accessed in my research.

The use of the software is in the context of course preparation material: Chemical structure drawings, as well, as chemical reactions. Desire to use the tools as way to explain mechanistic aspects of chemistry based on physical properties of molecules. Also, to be used for course preparation on biochemical subjects related to metabolism and cell signalling. Software will be given full credit and use of it will be encourage through your site. If a publication contains material that made use of your software, full credit will be given; and information requested below will be added.

I would like to provide molecular models for my IB teaching and draw structures to import into my classroom notes

drug design -Computational Determination of Binding Structures and Free Energies of Phosphodiesterase-2 with Benzo[1,4]diazepin-2-one Derivatives. Yang B, Hamza A, Chen G, Wang Y, Zhan CG. J Phys Chem B. 2010 Nov 15. Molecular basis of the selectivity of the immunoproteasome catalytic subunit LMP2-specific inhibitor revealed by molecular modeling and dynamics simulations. Lei B, Abdul Hameed MD, Hamza A, Wehenkel M, Muzyka JL, Yao XJ, Kim KB, Zhan CG. J Phys Chem B. 2010 Sep 30;114(38):12333-9. -Understanding microscopic binding of human microsomal prostaglandin E synthase-1 (mPGES-1) trimer with substrate PGH2 and cofactor GSH: insights from computational alanine scanning and site-directed mutagenesis. Hamza A, Tong M, AbdulHameed MD, Liu J, Goren AC, Tai HH, Zhan CG.

TEACHING: I plan to introduce students enrolled in our Bioinformatics Program to the ChemAxon suite of tools. RESEARCH: I plan to use ChemAxon tools in my academic research program, and encourage my research students to adopt and employ ChemAxon.

diferent courses in organic chemistry

I am a student looking for a program to draw structures.

Retrosynthetic synthesis for educational purposes.

I am a graduate student at Emory University involved in astrochemical research. I have used MarvinBeans in the past for displaying molecules in figures and hope to continue doing so in the future. I also intend to make use of some of the more advanced features in MarvinSketch for interactive demonstrations in the undergraduate classes I must teach.

The software will be used for lectures and exams in my chemical biology class. Chemical structures will be drawn. Also need visualization of protein-ligand binding, pKa caluclations.

to understand cleanly to the student

Organic Chemistry *Photocatalysis. Enantioselective catalysis

Our group has a long-standing interest in the study of CK2 protein kinase. In order to better understand its localization (Mol Cell Biol. 2003 Feb;23(3):975-87), and its regulation (Mol Cell Biol. 2003 Feb;23(3):908-15), we are searching for molecules that may interfere with this kinase. Our knowledge of the CK2 crystal structure (EMBO J. 2001 Oct 1;20(19):5320-31) will be used, with this software, to screen small molecules (CK2 inhibitors or ligands) and to visualize them.

I am a physical organic chemist, interested in studying the mechanism of phosphate ester hydrolysis. Your pKa calculation tool is so useful. Also, I have started using MarvinSketch in order to generate pictures for publication and will be citing this fact.

It is intended to use the software to calculate the properties e.g., logP, molecular weight etc. of molecules which will be generated using my own computer code.

drug designing for cancer QSAR research We conduct National Level Workshop on Bioinformatics

NMR analysis of sesquiterpenes and other organic compounds

computer aided drug designing

Introduction to protein primary and secondary structure and post translational modifications. Aims: present amino acids and peptides three dimension form for presentation / teaching purposes. 1st year graduate level course. ~30 students.

Our research is on developing machine learning methods for virtual screening and for clustering chemical compounds.

I plan to use this program in the general chemistry course when looking at geometry of molecules and in physical chemistry to compare physical measurements with calculated ones (like log P).

Software wil be used to prepare small molecules for docking.

Calculate the properties of compounds for screening purpose.

I am doing academic research of enzymes mechanisms and the development of the methodology of drug design. I have one doctoral and one master student, so to teach them the profession I would like they will be familiar with the ChemAxon's Academic Package.

Core HTS laboratory Molecular Diversity Center

Organic chemistry, nitroalkenes, synthesis, structure, properties (interaction with nucleophiles).

I intend to build an internal website for managing HTS screening data and chemical structures. It will be based on a MySQL database with a web front end. Marvin & JChem tools will be used for viewing and searching the database. This will be an internal website used by the Bogyo lab (http://bogyolab.stanford.edu).

We plan to use the software for drawing polyketide structures which will be displayed on our future database of modular polyketides.

I am a Ph.D. student in Institute of Bioinformatics and Systems Biology, National Chiao Tung University, Taiwan. My research is related to computer-aided drug design. Currently, I focused on fragment-based drug design. Therefore,these softwares will be very useful for my research. Best Regards.

The main goal of the use of your software is the possibility to show to people in my group how to build structure, database and how to use it to make a structural search based on different criteria. I am part of a new group in chemoinformatic at CBS in Denmark and I would like to test also the software on my own and personnal work in the chemoinformatic area.

ligand and protein interaction

Molecular modelling in perovskites.

I 'd like to use it to sreening the large Database

We are looking to a software platform to provide support for our medicinal chemistry efforts at the ICR. Currently, I am the only computational chemist working in this section. Initially, I envision the software being used solely by myself on a service-orientated basis, but there may be potential in the future to provide tools through a web interface.

We realize a web application which allows to index the molecules availables in the french academic labs. For each molecule, we would like to calculate chemical properties by ChemAxon tools .

Postgraduate (MPhil, PhD) training for medicinal chemistry, where main focus is on the design and assay of new anti-cancer agents. Molecular similarity is used to assess likely prospect for new compounds - DNA, protein and lipid targeting. Biophysical assays are used to gauge behaviour of synthesised molecules. 3D methods based upon structure prediction with NMR and crystallographic structures.

Modelling of organic molecules at GCSE and A level. Modelling od reactions at this level, too.

I am involved in Structure based design and QSAR. I will be in very much need of the descriptors for my research. I have used your ClogP and PSA online and found it very useful

The research focus lies in the determination of 3-dimensional biomacromolecule structures, de novo structures as well as structures of complexes. In this matter we would like to obtain structures with small fragments which we would like to derive by fragmenting drug-like and ligand-like libraries. We would like to use Fragmenter to obtain these small fragments.

Our group (Bioorganic Chemistry Unit) is involved in the development of new bioactive molecules through the use of conventional and combinatorial chemistry methodologies, and the collaboration with several groups that carry out the biological testing. Currently we are participating on different projects with targets in cancer, pain and neurodegeneration among others. As a part of this work we rutinely use molecular and combinatorial library design as well as virtual screening computational tools.

TO be used in Chemistry general chemistry and organic chemistry lecture and lab. Since I am designing P Chem lab, this will also be implemented in the lab. For research, it can serve a start point for input geometry.

We are using this software for database management in our intranet

I want to include it as part of an online course for non-science students. I have developed a Java template for drawing 2D molecular models (atom spheres, ball and stick models, Lewis strucures). Need to provide 3D renderings. Anticipate other members of the department will use it also. Presently developing applications on my university web page - will move to chemistry department page later.

Firstly, our school opens a course for the under-graduate students, with the name of “Design of Drug Molecule”, which the primary lecturer is the administrator of our group. So we need to prepare some materials for the lesson. However, we cannot afford the expensive software commercially available. ChemAxon's Academic Package is the best choice for us. It not only offer free access for academic institute, but is a powerful and useful tool to learn and understand drug design. After the lesson , we would select several good paper for further research. Secondly, Our group has gained several compounds from a natural plant recently, but the amount is so few that it is impossible for further property study. So we want to investigate the physiochemical properties of these compounds via theoretical computing, other than experimental ways. As a computational software, ChemAxon's Academic Package meets our requirement well. For these two reasons, we ask for your agreement on our using this Academic Package. Many thanks and we are looking forward to your response! Best regards!

Within the research project Virtual Library for Chemistry of the German National Library of Science and Technology in cooperation with the L3S reseach centre we are planing to use Chemaxon tools for - storing and retrieving chemical data with JChem Base - using Marvin as the user interface for structure searching and display of query results. Modules developed in this research project will be implemented in the german chemistry portal http://www.chem.de later on. Further information may be found at: http://www.l3s.de/vifachem/

Development of new ligands that block the aminoacyl-tRNA synthetase's binding sites

Computer Aided Drug Design: drawing molecules, property calculator, 3D conversion, molecular descriptors

I would like to learn how to do virtual screening and virtual synthesis.

Investigating using the chemaxon results as features for other machine learning techniques.

development of small molecule inhibitors of kinases for the treatment of neurodegenerative diseases

Lecture for cheminformatics

I wish to use this package to prepare lecture materials, powerpoint illustrations, and for students in my lab to make reports on lab computers.

computer drug design computer docking

As an useful tool to develop (specially in extraction/purification setps) analytical methods to determine contaminants in foodstuffs.

Presently we are implementing online chemistry courses for which we are developing structural templates for teaching purpose. Presently, these will be tested on our intranet network and later could be implemented on our webserver.

Free time study of chemistry and preparation for university.

Powe point presentation s about Organic Chemistry undergraduate courses for Biotechnology and Pharmacy

To use the tools of the medicinal chemistry in the development of new drugs against Chagas disease.

Would use software for evaluation of structures used as inhibitors in a biochemical screen.

Multidrug resistance and modulation

undergraduate and graduate teaching

We intend to use ChemAxon to teach chemoinformatics and its applications in Chemistry, Pharmaceutical Sciences and Food Engineering. Our aim is to teach our students how to use ChemAxon and other tools to estimate molecule properties and to predict them. We intend to use ChemAxon tools to do descriptor calculations in a research project in the environmental field.

Chemoinformatics related PhD; Marvin used for visualisations and caluclation of molecular properties. JChem in combination with Instant JChem to manage libraries of molecules in a standardised way (Standardizer), overlap analyses with Instant JChem.

Course in computer-aided molecular design (further details on http://www.uibk.ac.at/pharmazie/phchem/camd/staff/wolber.html and http://orawww.uibk.ac.at/public_prod/owa/lfuonline_lv.home?open_in=search&sx_in=&sy_in=&c_in=3&sem_id_in=08S&suche_in=wolber&opened=e0eE Teaching aims: teach pharmacists basics of cheminformatics and modeling.

molecular dynamics simulation of fluids confined in nanostructure

We have developed a database for chiral chromatography (using ISIS/Host software).We used ChemAxon tools to evaluate the molecular diversity of the database (see reference below). We are now evaluating the similarity search using ChemAxon fingerprint tools (this works fine and may allow us to write soon a paper). We also built a small Jchem public database containing chiral drugs and freely accessible on the web. We would like to obtain a license which would allow more than one search/minute (only for this database; we do not need any structure search for our non public databases as we just use Isis/base and ISIS/host) I may also suggest our University to give courses on ChemAxon application.

My main interest is to evaluate the software for teaching purpose. In particular, It will be used to illustrate some aspects of virtual screening procedures and their applications in chemical genomics and drug discovery. Furthermore, I would be interested to evaluate the software for research as well.

In the development of affinity chromatography, several strategies could be taken into account, such as protein (protein A chromatography), peptide, enzyme inhibitor and so on. In our work, high-troughout screening of ligand from small molecules will be carried out on the basis of log P, pKa and structural similarity. Therefore, a software is very important for our research. On the other hand, this software will be applied in the coure of Drug Discovery and Design.

I am doing my final thesis creating a prediction method for pH dependent solubility. For this purpose I wish to predict pKa values and intend to use the cxcalc pka plugin.

I intend to use the software for research into ligand interactions with macromolecules. My field of research is protein crystallography with a theme in Bioremediation.

Work on salivary amylase enzyme catalysis and biofilm enzyme agents

1. teaching structural biology to junior college students 2. constructing small molecule ligands for protein crystallography

I use this tool to design 3D models of ligands or modified side chains of amino acids in a protein for molecular modelling.

X-ray crystallography-based drug design

molecular modelling, stucture-activity relationships, docking and scoring

Creation of a small database or organic compounds to be tested in-vitro against a target, for academic use. Need to filter commercial database.

I am currently attempting to develop a GA/ANN/QSAR model of the human uridine diphosphate glucuronosyltransferases under the aegis of Anna Radominska-Pandya, who is one of the leaders in the field, and the developer of the current standard method of glucuronidation biochemical assay. After that, I plan to broaden the methodology so as to both map the active sites and map the enzymes in substrate chemical space. After that, who knows, empirically driven AI-based protein-folding predictive software? I have collected and am in the process of collecting much data from the literature and from Dr. Radominska-Pandya's unpublished findings. You know, all those little trial experiments that never went anywhere, so you stopped them to avoid throwing money down the sink, or didn't want to be distracted from something more productive? Well, even drops of water add up after twenty or thirty years. I don't know why I've fallen in love with data. I have a sort of tolerance-hate (no, not love-hate) relationship with computers. In fact, I'm not even any good with math. If you let me use your software, I'm sure that it will go a long way toward my being able to publish at least ten good papers while still in graduate school. With that kind of assistance, I would be exceedingly grateful, and would advertise your product shamelessly:)

Analysis of marine lipophilic toxins in shellfish

teaching: visualization of stereoselective reactions, explanation of reaction mechanisms research: visualization of polymers, mechanisms of controlled radical polymerization

high school teacher of chemistry

I am working in the medicinal chemistry field and in particularly in molecular modeling (docking/scoring, QSAR).

Preparation to Abitur exam.

QSAR/QSPR models building

We are working in computational chemistry, specially abot QSPR/QSAR, screening and clustering

Biochemistry of plant defense reactions, phenylpropanoid metabolism, fatty acid metabolism, chemical signalling

steroids and amino acids, capillary electrophoresis

At the moment I\'m most interested in your fingerprinting procedures and molecular similarity and search calculations using graph matching. However, I\'m very interested in chemoinformatics in general and would like to get familiar with your software and its capabilities. I also have a student who need to perform some similarity calculations but she has little computational experience so would rather use existing software herself, instead of writing her own programs. The research is centred around the structures of metabolites found in human metabolic pathways.

Computer-aided drug design; QSAR; Molecular Modeling and Simulations.

The software will be used in the teaching students that are attending the MSc in Drug Discovery course. This course covers the modelling of small molecules and evaluation of their confomational flexibility in respect to the importance for receptor binding. Also the determination and prediction physico-chemical properties is part of the course. In research, the small molecule - small molecule interaction will be studied and how that affects the physico-chemical properties.

biochemical profiling

I will use this software to teach how to use it to build a web service to allow students searching the database. Also I will show them how to fragment a molecules to produce many building block.

Used to visualise and compare a library of virtual ligands built to fit a set of protein cavities.

Analysis of substrate similarities vis-a-vis binding site local structural similarities for specific protein families.

I teach in a course of General Physiology and I develop basics for Chemical-Physical proprties of biochemical and organic molecules. In my research often I need to determine structural and functional characters of short peptides and drugs.

I teach chemistry and I would like to try your software in my chemistry classes. But first I would like to see how easy it is to use with students (age between 16 and 19 years old). Then I will use the software for drawing some organic molecules in class or for the laboratory practice.

I am developing an academic website where students can research the foundations of science. To find help them deterine the validity of current techings by investigating the origins of those discovries. This wiki site will attempt to provide supporting information for all of its pages funneling down to the fundamental axioms of science.

- Investigation of intestinal absorption of drugs - Correlation between physicochemical properties and fraction absorbed

A de novo design tool using KNIME. Marvin will be used to visualise molecules and reactions and the calculator plugin will be used to calculate properties such as LogP.

Drug design class

Database for chemicals in the lab

I intend to use the program to obtain parameters for classical MD simulations I run with CHARMM

Drugs semisynthesis from natural products

We are running the M.Tech. program in Bioinformaics since 2002 and the B.Tech. program in Bioinformatics since 2003. The programs have the strongest curriculum & syllabi. Research in progress on Drug Discovery & Development and Biological & chemical Database development.

Our research group studies interaction of various tuberculostatics with biomembranes. We intend to use mostly logP, logD and pKa prediction modules for the drugs we study.

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teaching an elective in biodiversity and bioprospecting for PG students of science with some emphasis on chemoinformatics, molecular visualization etc. as also a full paper in future in bioand chemoinformatics Drawing known molecular structures, getting structures from IUPAC names, understanding properties of structures, viewing in three dimensions Tutorials would be given to the students in the class to learn and practice

The project is aimed at the design of compound libraries for an academic high-throughput screening plant. In addition, new algorithms and method for ligand-based virtual screening are planned.

I am teaching a new course on chemioinformatics and would like to use the programs for demonstrations

Calculation of physical chemical properties of my compounds.

The software will be used for a summer student to draw molecules for a report on his reserch project.

chemical database related to ADME activities

Predicting lipophilicity of some drugs and news complexes

I plan to use the software to batch predict pKas.

TO ACQUAINT THE GRADUATE STUDENTS WITH THE SOFTWARE AND PREDISCTING THE PROPERTIES OF KNOWN GENERIC DRUGS. sO AS TO DRAW A COMPARISON BETWEEN ALL THE PROPERIETARY SOFTWARES LIKE 1. KnowITall 2. Chemoffice 3. Chemsketch 4. Hyperchem

Oceanography

I study protein receptor and pharmcophore ligand, we want use the Chemaxon package to develop Web application.

Evaluation of structure-activity properties, hydrophobic surfaces, solvent accessible surfaces, molecular shapes, local polarity, and overall hydrophobicity, both in research and in classroom presentations.

chemical discovery

Virtual screening pipeline course in JAVA for Bioinformatics Master

The aim is to introduce the in-silico technologies implemented in the fields of virtual screening and structure-based drug discovery. In research, I focus on facilitate technology for probing hot-area and extracting biomolecule-compound interaction pattern.

quantum chemistry, mechanisms of organic reactions, rearangements of long-lived carbocations, conformational analysis

Produce notes for pasting in research notebooks, and figures for publication. We also do a regular "mechanism club" where problems are posted for general consumption and edification.

I'm interested in an initial evaluation of the capabilities of Marvin, in particular the visualisation of pdb/mol2 files in 2D and the property prediction modules. I will not be used as part of my teaching committments.

2D-3D, 3D-2D converting; structural conformation search; molecular docking.

Iam doing 2D QSAR/QSPR research work. Iam mainly using topological index as descriptors. The Chemaxon plugin is excellent in calculating some rare descriptors like Sz index. This is the reason for my request. I will acknowledge Chemaxon in my publications.

for theaching the Drug design by the help of QSAR and MM

Alan kurssien pito

I have a particular problem which implies the calculation of the pKa of different molecules and would like to try the Marvin ability to do the job. Besides, we are considering the installation of ChemInventory which uses ChemAxon products.

Package will be evaluated for use in small molecule interactions with prostate and breast cancer proteins.

The basic solubility phenomena and some biological properties are due to intermolecular forces well reflected by five independent solvation parameters of solutes and five corresponding solvation parameters of solvents. The most accurate method to establish these parameters is very probably the gas-liquid chromatographic experimentation (GLC) with five different stationary phases. An alternative way is a simplified molecular topology (SMT), which principally takes into account, for each atom of a molecule, its nature, the nature of its bonds and in some cases the nature of its first neighbors. The SMT algorithm is based on the MarvinSketch program and other Java functionalities of ChemAxon Ltd. In a first step the molecules under study are drawn using the MarvinSketch program. In a second step, the Java library of ChemAxon allows to scroll through the molecular structures generated in the first step, in order to establish the needed parameters of solutes, i.e. of dispersion (δ), orientation (ω), polarizability-induction (ε), acidity (α) and basicity (β). This last step is achieved using suitable learning material from experimental origin.

For teaching students in chemistry lab

Bioinformatics searhes

Computer-based virtual screening promises the ability to screen millions of compounds rapidly and cheaply. Although virtual screening has long been the exclusive domain of computational chemists, a convergence of computa tional power, freely available software and large, high-quality databases of chemicals has ostensibly made virtual screening accessible to nonspecialists. I report a successful ligand-based virtual screen based on the Ca2+-mobilizing second messenger NAADP (nicotinic acid adenine dinucleotide phosphate) that revealed the most selective antagonist known. This antagonist, Ned-14, is structurally unrelated to NAADP and is fluorescent and drug-like, enabling it to block NAADP signalling and label NAADP receptors in intact cells. Further work is currently underway to find novel drug-like antagonist or agonist of cADPR, 8-amino cADPR and IP3. Additionally, I am using these computational tools to find novel inhibitor of neuraminidase for avian influenza. Recently reports have suggested (Nature 2007) that well-known neuraminidase inhibitor tamiflu has undesirable side effects and thus it is even more important to find novel drug like molecules to inhibit neuraminidase action.

Structure-activity of drugs that are analgesics and antioxidants

Previously i got the licence and have been using, but i lost the licence file and that system got formatted. pl send methe fresh licence. Just now i have downloaded the installer.

I teach a medicinal chemistry and molecular modeling course. These courses are designed to teach the fundementals of drug design and drug discover. A range of approaches are used from Hansch/Topliss to CoMFA, docking, de novo design based on the structure of the receptor. Students will be able to state the approaches used, be familiar with a range of software packages available for drug design and molecular modeling, and design drugs either de novo or based on a lead compound.

pharm. chem

PhD Student - solution synthesis of nanoparticles

I'll use the MarvinSketch as a useful tool in the chemical, biochemical research. use its mol file converter, use its calculator to predict the theoretical properties of some chemcial molecules.

It's for personal use for Cheminformatics study

I'd like to use this software for evaluation of chemical properties to predict reaction behaviours.

drug design

Molecular Modeling

to convert the name of a chemical compund to chemical structure

We are developing a database of small metabolites for teaching and academic research. This freely-available database contains detailed information about small chemical compounds of biological interest. We plant to use Marvin to show the interactive picture of the molecular structure.

Calculating chemical properties for QSAR

research is being done on peptide interaction with anti cancerous agents.......we require softwares for identification of log values,refractivity, dissociation constants of different chemical structures of analogues involved in interaction with peptides..

I would like to calculate the log P, log D, pKa etc. as parameter to predict formulation development.

My research focuses on the microbial transformation of pollutants. I use the software to draw and analyze conformers of hexachlorocyclohexanes, hexabromocyclododecanes and their degradation products, as well as other pollutants. I also use the software to obtain physical chemical data of metabolites that were isolated form incubation mixtures of pollutants with pollutant degrading enzymes.

Calculation of some physical properties for compounds, QSAr studies

We are engaged in determining the structures of carcinogenic molecules bound to DNA. The primary use of the software will be for preparing figures for publication and presentation.

I will be using the product for predicting the brain distribution of novel nicotinic antagonists we are creating for a large NIH center grant. THe primary hypothesis is that a nicotinic antagonist which partitions to brain will be able to reduce the positive reinforcing effect sof nicotine. We have already published a number of papers on the chemistry of the compounds. However, we would now like to be able to predict brain distribution of the nicotinic antagonist prior to in vivo testing. Specifically, I need to evaluate LogD, LogP, polar surface and hydrogen acceptance to make accurate predictions of in vivo pharmacokinwtic organ distribution. I have two graduate students now working on brain distribution of the compounds and as such this program will be highly valuable. With regard to teaching using the program, I will use it with my current students and the two new students I am bringing in Fall of 2006. Students recieve a Ph.D. in Pharmaceutical sciences and as such they typically work in industrial settings upon graduation.

First I would like to get a view of your package, and check wether I really can use it to show the students how chemical data can be electronically managed.

We are associated to the university of Rimouski (UQAR) for some of our research. This application will be very useful for the installation of an inventory system for our chemicals products. Thanks you to all your team.

QSAR,

Studies on Heterocyclic Drug Properties Containing Compounds.

Working as research associated in the area of drug modeling.

To sketch the molecules and to gather theoretical data.

QSAR on P-gp substrates

I am interested to improve the prediction of some kovats Index of compounds that are not available as standards or cited in tables or bibliography.

We will evaluate it for many applications. Firstly we will evaluate the substructure seach and the building tools. Furthermore we will use the pKa calculator and also evaluate the other tools.

I will use this software for my research. It is a total synthesis of alkaloids. It will help me for predict the physical-chemical properties of my products.

Interested in using MarvinView pka and charge tools for ligands in the RCSB protein data bank website. These tools will be used prior to docking ligands and running Molecular Dynamics.

online courses on organic chemistry and on classroom evaluation of tools

Teaching biology and Chemistry in Danish Gymnasium

We will use your software mainly for the visualization of chemical (sub-)structures at this stage of our research. Since we are working on activity predicition of small molecules we are interested in finding common substructures and lateron derive mechanistic conclusions. Your software will be used to help in the interpretation of the results. At the moment part of this work is carried out by students as part of their diploma thesis. Further inclusion in selected lecture chapters is intended.

To model organic molecules for a-level chemistry students

To be used in conjunction with High-throughput screening for the development of new anti-tubercular agents by using a novel enzyme target in TB. To be used to search for pharmacophores from a previous HTS study, then the use of that pharmacophore in a virtual screen of a larger compound library.

I'm working as medicinal chemist, i.e. design and synthesis of new enzyme inhibitors

Communication of chemical structures and training for structure-based search engines.

je souhaite aider les élèves pour ma leçon sur le modèle VSEPR

I am intetested in using the partial charge evaluator package to investigate the hydrogen bonding capacity of various osmolyte structures. I wish to correlate osmolyte hydrogen bonding to their thermodynamic characteristics.

to use the tools for predicting the activity changes in the mutant forms of detoxification enzymes from patients

This is to estimate the hydrolysis rate of disinfection byproducts

Will be used to evaluate the properties of combinatorial library members to determine drug-likeness

synthetic organic photochemistry photoinduced electron transfer time-resolved UV-Vis spectroscopy fluorescence spectroscopy

My aim for this software is to introduce and educate fellow postgraduate and undergrauate students on the use and usefulness of chemical software in research. I will be concentrating on the physicochemical parameters, like CLogP and pKa, in particular their calculation and importance for pharmaceutical sciences. For research purposes I will compare this software package to other packages used in modelling compounds and for calculating physicochemical parameters.

work with particular peptids in 2D

This software will be used in my Medicinal Chemistry classes to develop data for QSAR studies. Also, I may use the software for another course during short term (a short class in January) to make some estimations on drug properties and development. Also, I could use this software in an organic course to teach tautomerization, where students can compare there answers to the correct answers generated by this program. If you know of any specific applications of this program and QSAR, please pass it on to me, as these would add to my applications. Thanks.

We are using Chemical Biology to answer biological questions. This includes screening of libraries and analyzing huge hit sets - this is where your appications will hopefully be helpful.

We are reaching molecular modeling of drug design and We need your software!

A the department of Clinical Pharmacology we look at the drug metabolizing enzymes Cytochrome P450s and UGTs.

Implementation Aim I am looking for a molecule drawing software for educational pourpose only. I've just started learning organic chemistry and I need a software which could help me.

Metabolic Prediction: representing common chemical subgraphs in smart notation

We are located in a Faculty of Pharmacy. We aim at given our students access to various chemoinformatics platforms for -practical experiments in chemistry to evaluate in-silico parameters of the compounds they synthesize or analyze -case-studies on marketed drugs to evaluate in-silico parameters of the compounds they study As teachers, we want to give them examples of chemo-informatics tools during classes. Our research team is a team that is co-administrated by the following Academic and Public Institutions : Pasteur Institute of Lille, INSERM, University of Lille2. As for research, we are gathering several tools, among which ChemAxon, to evaluate some in-silico data of our chemical libraries of bioactive compounds. These data are aimed at being used by the medicinal chemist to rationalize SAR data.

In my opinion your software is very useful application for the calculation of molecular descriptors and these descriptors can be used to evaluate molecular structure-activity or structure-property relationships.

I teach Organic Chemistry I and II and would like to introduce students to the concepts of retrosynthesis and drug design as a way of showing that the basic reactions are building blocks in modern synthesis.

Research in Biochemistry and Biological Sciences

Personal study

We want to do docking-based VS and want to explore chemaxon tools capabilities. Ideally, docking input and output files would be stored in MySQL database and Chemaxon suite of programs would be used to provide all cheminformatics needs and link to the database.

Preparation of 3D representations of molecules for docking with GOLD

Molecular Biology Lab. Study of molecular mechanisms of cellular responses to oxidative stress injury and roles of APE1/Ref-1 protein.

from the website we know that chemaxon is a powerful software package, especially in drug design. we are very interested in it. even if we have some commertial software such as SYBYL, but it is too expensive, we have just a few modules.however we can't develop new software, for the ability is limit. Then we were so happy to find your software package, Thanks for your technical support!

I teach Medicinal chemistry, and your software would be very ueful to calculate pKas, Log P, Log D, dimensions, confirmations, etcof the products Iuse as case studies.

I need a nice drawing tools for a presentation. My colleague Krisztina Boda recommended me ChemAxon software.

Life Long Learning Approaches, Computer Assisted Learning AIMS- All approaches & assistance in building, Effective, Job creation, CO2 emissions Socolow Wedges for climate change stabilisation & divers.

I wanna use it to get the pka of the micromolecule

We will be using your software with the Chemical Inventory Software developed by Dann Vestergaard & Claus Stie Kallesøe Their inventory project seems to rely on your project so I would like to use both together for chemical inventory and safety management for first our department and then possibly our full university

I will evaluating the soft for my lessons industrial chemistry. thanks,

2-phenylbenizmidazole

i want to use your tools for drawing chemical formula and calculating molecular characteristics- i.e. logp, pka. Also we use your tools for graduate students

New drug development for protection against neurodegeneration (Alzheimer's disease and stroke). Molecular mechanisms of neuroprotection. Genetic engineering as a tool for studying novel growth factors. Neuropeptide-based drug design associated with impotence. Neuropeptides and cell growth - drug design against cancer.

I would like to try your softwares for the problem of lead optimization

I would like to use it in similarity&diversity analysis, clustering, virtual screening and to compute molecules properties.

Diploma thesis about Caco-2, Blood-brain-barrier and solubility. Use will be focused on molconvert and cxcalc's psa plugin.

for drug design use

high throughput screening. drug discovery in neurodegenerative diseases.

Drawing chemical structures and sharing of analysis of research products and intermediates.

Nucleic acid structure and function. Enzymology of nucleic acids, including substrate recognition and modelling.

new veterinary medicine

Modelling p450 2e1 and its active site

Teaching of Biochemistry. I would like to use the soft to supplement classes and activities of students

- computer-based drug design teaching

Teaching: advanced course of Drug Design, Research and Development in Medicinal Chemistry for pharmacy students; Bioinformatics and Biotechnology Methods for pharmacy students Research: 1) Search for new selective antagonists of ionotropic glutamate receptors (design, molecular modelling and docking, organic synthesis); 2) Serch for the competitive ligands for metabotropic glutamate receptors mGluRs 2/3; 3) New bacterial efflux pumps inhibitors among hydantoin derivatives

diploma thesis: combinatorial library for drug design.

working on drug discovery synthesis and teaching

to use it in teaching and non-profit research

for viewing chemical libraries

antyHIV, integrase, QSAR/QSPR

test converting moleculars to diverse formats.

Main aspects involve using the Calculator plug-ins and Jchem and similar research tools to aid anti-cancer drug-design process for academic purposes.

We are testing systems to us in our research lab.

I am working on a project of rational molecule designing to inhibit an enzyme involved in membrane dynamics. I plan to use this software for the molecular structure making, similarity search etc. Till now I have been using catalyst and cerius2 packages but people have recomended me to try these tools to have a comparative measure. I would be grateful for the licence.

I'm looking for new nicotinic agonists.

Chemical searches in internal databases.

Using for describing superplasticizers in Self-Compacting Concrete.

to teach chemistry up to Adanced level for university entrance

I am dealing with 1. visualisation of small and macromolecule. 2. Database maintaining system 3. Clustering and visualisation kit 4. Molecular descriptor 5. Virtual screening 6. Tool related to molecular modelling and drug design

I would like to try to implement it into our homemade chemical inevntory database

We will use these softwares mainly for do conformational analysis and to teach computational quantum chemistry.

a elemental course in medical chemistry

Estructura y caracteristicas fisicoquimicas de peptidos beta-amiloide y bicapas fosfolipidicas.

I use the software for the research on the profiles of natural products,including chemical-physical properties.

Want to find out the known natural compounds structure and use as a database for public access with biological information supplied based on the literature.

predicting LogD, pKa and LogP, QSAR

we using chromatic lipid-mimetic polymer polydiacetylene - Biosensor, for predicting the extent of interaction and permeation of pharmaceutical compounds through lipid layers.

Research the relationships between Structure and mutagenic and/or cancinogenic activity Teaching General chemistry in environmental studies

The program will be used for predicting physico chemical properties of compounds that will be screened against various targets.

This software is to be evaluated as a platform independent replacement for Cambridgesoft database software. It would serve as inventory management with structural search capability. It would be nice if a connection to a mysql db could store spectral info as well as structure.

To create MDL files

My aim is to study molecular modelling and quantum mechanical calculations of small moleculae compounds

I putting together a digest of bio and chemoinformatics tools with the purpose of course instruction. I believe ChemAxon offers a comprenhensice set of tools for the classroom. My focus is to enhance the learning and teaching experience through innovative technology. Marvinbeans fit perfectly the bill. In advance, I thank you for your time and consideration.

Used to show protonation sites and species distribution

Teaching of Chemistry (Organic, Inorganic, polymers etc) Computer-Chemistry, Use of Chemical Information Systems etc *** We want to evaluate your software first before we can give a description of the implementation

Drug Design

Use to generate lowest energy conformer for a series of molecules important in combustion Plus name molecules and convert from one file to another so I need the IUPAC name tool.

Isotope fractionation effects as a result of logP values

Use chemical calculations for EPR spectra simulations.

Organic chemistry

Used for determining chemical properties of bioactive molecules.

- introduction of the computation methods in undergraduate calsses

Quimica Organica

I will be using ChemAxon to assess the structural relationship of small molecules which I have identified as "interesting" in my research. I have conducted a high throughtput screen here at HMS and need a tool to aid in the chemical analysis component of the research.

data integration

I am very interested to give to the students the tools to understand important chemical aspects related to the properties of several drugs, pollulants and other xenobiotics and the possibility to predict different properties related to the action in the human body of these compounds. In other hand, I am very interested to predict chemical properties from different toxics to implement the correct analytical techniques to investigate these substances in biological matrices.

quantum mechanical study involving triethylphospate and di-fluoro stubstituted version

To calculate pka,log d and log p values

visualization of the 3D structure of molecules; predicting properties like clogP, PSA, pKa

We hope, this academic package will be useful in teaching process and help us to explore the physical and chemical properties of biologically active substances.

we hope to use this software for research in the peptide and protein field, and for project students teaching

medicinal chemistry relate to QSAR

I am developing a tool to generate ligands using genetic algorithms. I am interested in using ChemAxon products in fitness function evaluation.

research of ligands for CA-CYP51, analogs of ketoconazole, study of docking, pharmacofore and synthesis. research of pharmacofore of AD1 receptor, docking of PARP and IDO ligands

Structural Biology (Structural studies of Protein-ligand/protein-DNA by NMR) Structure guided ligand screening

Key stage 4 molecular models

For a molecular modeling class project

I realize docking experiments because I want to apply SAR by NMR strategy to design ligands with high affinity for DNA polymerases.

I want to create molecules and I was told that this is a good tool.

Molecular modeling and QSAR

We are collecting a large dataset of peptide derivative affinities for biogenic amine receptors. My aim is to generate pharmacophore models based on the structures of the ligands to direct design of second generation libraries of non-peptide compounds.

I'm involved in a virtual screening protocol development in my PhD studies. I'm intersted to use a your product to my studies.

I work in an academic HTS lab. I am interested primarily in molconvert as I deal primarily with SD files supplied by compound vendors, but I would like to convert them to SMILES format.

We study the mechanism of action of different drugs (our main interests are sodium channel inhibitors and drugs acting on the CNS). We study theoretical aspects of receptor and ion channel kinetics, pharmacodynamics and related questions of drug distribution, effective concentrations, microspecies distribution, etc. For the study of action mechanisms, we use automated and manual electrophysiology techniques . The main idea is that different mechanisms of action are probably due to different binding sites, thus different biophysical properties of inhibition can be correlated with different chemical properties. Defining the set of chemical properties that allow effectiveness by an individual mechanism (i.e., at a certain binding site) would allow more intelligent drug design for that site. We plan to use Chemaxon softwares for building a small database of drugs, to compare their structures, and to calculate certain chemical properties.

I\'d like to use Fragmentor of your program. I use non-profit purpose.

I am working on developing predictive methods for organic compounds based on group contribution and topological indices.

research in the medicinal chemistry. for accesing qsar and property access

I work in the laboratory which is interested in designing new compounds as potential drugs. Main functions which I am planning to use are calculating pK, logP, polar surface area, molecular mass.

molecular modelling of polymerization reactions

examine small molecule structures and predict pka of functional groups, generate 3D conformations

To evaluate the use of this software in prediction of physico-chemical properties of molecules.

1 - Organic reactions mechanism for undergraduate students: need for a fast and easy chemical formula drawing system and chemical reactions available on windows and linux operating systems. Automatic representations of tautomers and resonance structures are also useful. A first draft of the theoretical aspects of organic reactions mechanisms will be available during this year on the new department's web page. 2 - Evaluation and prediction of chemical reactivity and biological activity - for master and PhD students. Application of topology and fast computation of characteristics like logP, polar surface, charge, NMR etc.

We are interested in platform-independent drawing and visualization tools, as well as in tools for library design and analysis/processing of hitlists coming from virtual screening (diversity, common substructures,...). Programs will be used in advanced lectures, by diploma and PhD students, and for own research. We are also looking forward to see the ChemAxon components for PipelinePilot.

Student tutorials in general chemistry

management of a virtual screening database; QSAR studies of potential HIV protease inhibitors

I am planning on using this software to illustrate reactions and chemical models. This will be presented to a group of students in a research presentation.

Teaching: Introduce students on Organic Chemistry and Advanced Organic Chemistry to computational methods. Research: Develop new reaction models.

Determination of structure new complex compounds containing Copper (II), phen, bpy, dicyanamide and a a free anion, need for theoretical calculations

Molecular modeling, Planning of Drugs, Construction of new molecules.

Estimation of pKa and LogP values mainly for supramolecular chemistry design purposes.

I'm interested in molecular diversity and clusterization, in particular. We work in the field of QSAR and 3DQSAR.

Student tasks in 3D modeling protein ligand intereactions. Methods: molecular dynamics simulation and e.t.c.

HTS screening fatty acid uptake inhibitors

Calculating physico-chemical properties of organic molecules

The implemetation is for the following purposes: 3D viewing of proteins surface charge distribution of proteins polarizability of proteins

We are interested in the interaction of steroid receptors with ligand

during lectures, reports

Final year project on computational techniques for drug design

Analysis of molecular diversity

Database support for virtual and physical screening efforts.

This software will be used for my research. It appears that your software will compliment our data obtained from LC-MS/MS analysis. Also, I will require your software's ability to generate IUPAC nomenclature to aid us with our manuscript.

applay this tool for teaching aims

We would like to incorporate your tools in our course in Bioinformatics.

i am working on plp project for that i need this software

for lectures on Molecular Modelling and Computer-Aided Molecular Design

Studies on antimicrobial RNases. Interaction with bacteria cell wall components

i have to write labreports for my study, so i need a program to draw chemistry on my pc.

I am engaged in a variety of clinical and pre-clinical research projects in the area of Clinical Pharmacology. My research involves a good deal of analytical chemistry and I often need to draw chemical structures and do various calculations based on the chemistry of the drugs and metabolites that I study. The chemical structures will also be used in presentations and publications in the future.

My previous license no longer works with the new version of Chemaxon software. I get this error message when I try to import the old license: [Fatal Error] :1:1: Content is not allowed in prolog. org.xml.sax.SAXParseException: Content is not allowed in prolog. at com.sun.org.apache.xerces.internal.parsers.DOMParser.parse(DOMParser.java:243) at com.sun.org.apache.xerces.internal.jaxp.DocumentBuilderImpl.parse(DocumentBuilderImpl.java:287) at (...) Could you please help me or send me a new license file. Thanks Marco Neves

I am interested in evaluating these tools for potential use in my research & teaching.

Using it for dissertation writeup.

I have a small acdemic lab and I am interested in antimalarial drug design.

I will use Cheaxom software on my D.Sc. thesis research.

i am interested in using the software as an aid during my course of study to visualise the structural molecules.

pKa calculations for isolation of natural products.

Would like to use the softwares to facilitate ongoing PhD research in our lab- mainly for QSAR studies and other chemoinformatics approaches.

Software will be used for drawing plant metabolites, natural products and other small molecules for publications, presentations and internal lab record keeping.

want to try with my students

calculating pKas relate structure and acidity

We develop new ligands which are acidic and the tools will allow us to predict pKa. Further, we can use this same software to allow students to make educated guesses about molecules they might come across in class.

I will be using marvin view to open sd files and then perform simple calculations on the molecules in the file. I am particularly interested in pKa prediction, polar surface area, cLogP, etc. I will also be evaluating these tools for potential use in a drug discovery course we are developing at UCSF.

creation of 3d structures of biopolimers to perform homology modelling.

we will try to compare virtual screening with in vitro and in vivo results.

We plan to use your software in Organic Chemistry classes.

Food Science, Food chemistry and Food Technologies. Protein and peptide, polyphenol and other organic molecules characterization by mass spectrometry

Photocatalysis reaserch

I will be using this software to predict the pI for a compound that I am trying to purify with an anion exchange column for pretargeted radioimmunotherapy application.

To prodice material for use in lessons for students aged 13-18 in particular Also possibly placing material on the Innternet to help students with their studies outside of the school environment

setting up initial software for a computational chemistry/modelling lab and for biochem and medicinal chem pharmacy courses

We group of Molecular Modeling at IICT want to use your products completely for research purpose.

Environmental risk assesment for chemicals (pesticides) based on QSAR analysis.

Conversion of SMILES into sdf files

for evaluation

General laboratory use, tool for docking studies

in order to research and improve the chemical structure search, I'd like to have some open resouce application softwares such as Jchem, and supply my student with these softwares to do research on structure search and implementaion. thank you very much!

We want to test and perhaps use a chemical inventory software which needs the Chemaxon software.

LSIC\'s research topics concern modelizing chemical information and reasoning, and conceiving computer tools for managing and exploiting this information. At the same time, LSIC ensures some tasks within CNRS: * train academic chemists for a better use of existing computer tools for chemists (2002-2003 courses on Chemical databases) * promote the CNRS heritage (incentive to chemical databases development; project of national structure-based combinatorial library) * federate CNRS research teams dealing with chemical information.

QSAR-QSPR modelling and reaction classification

we will be using the chemaxon product in our labs primarily for teaching students ,the computational cheminformtics implementation . we feel the live exmaple of chemaxon shall be best suited for our students

The application offers a way to search on structures and get information about use of this structure in academic essays. It is also possible to search in essay texts and get the appropriate structure back.

I plan to primarily use the software for creating pictures of molecules & reactions for exams, quizzes, homework problems, etc. in general chemistry and biochemistry courses.

The research aim is to better understand why some molecules bind to the active-site of penicillin binding proteins (penicilins, cephalosporins), and why some molecules are not able to bind, in order to propose ligands for resistant-strains penicillin binding proteins. We need standardizer and some tools from chemaxon to clean virtual databases so that we can work on molecules ready to react with an active-site. We envisage to use some tools implemented in chemaxon by Sylvaine Roy and Samia Aci that work nearby (CEA Grenoble).

Design small molecules analogs, for study in transport of protein transport Creatin

teaching chemistry through softwares. display of molecules, various models, conformations, calculation of molecular descriptors, simulation of spectra, reaction kinetics calculation, molecular modelling, drug designing, energy minimisation, chemical database searching, reaction pathways, quantum mechanical calculations, pharmacophore identification, docking, sequnce analysis etc.

Use for teaching material for students

We conduct chemical genetics approaches, using automated screening of chemical libraries and cell-based assays, in order to isolate new compounds that could be tools for resarch. In this aim, we use an information system, called phenoscreen, that has been developped by CEA computer scientists (namely S. Roy and C. Charavay). Phenoscreen uses, for the compounds represntatin, some chemaxon's products.

exploring 3d java graphics

We currently have ChemAxon Marvin tools on our Macintosh computers in the computer lab at the Thomas Cooper Library at the University of South CArolina for use by students, and would like to offer the calculation tools as they have been requested several times.

We are developing some applications focused on enzyme-catalyzed reactions that we hope to make broadly available in the future, much as the Univ. of Minnesota (http://www.chemaxon.com/forum/ftopic253.html) has done. You may review my broad research interests at http://web.mit.edu/prathergroup. I am happy to provide additional information as needed.

Visualisation and generation of ligand conformers in computational chemistry

Use generatemd to generate structural fingerprints of compounds in screening library. This enables me to accelerate docking screens by using an iterative strategy where each new set of compounds to be docked is structurally related to high scoring hits from previous round. I have used this approach in the screening for inhibitors of IgE-IgER interaction, which is a target in asthma. The work has been funded by AsthmaUK: \"October 2008-October 2011. Structure-based discovery of small-molecule IgE in ibitors. Asthma UK. 3 years £199,765. Prof Brian J. Sutton, Dr Mary D. Holdom, Dr Andrew J. Beavil and Dr Gareth Williams\" This work will lead to publication and ChemAxon will of course be acknowledged

We are working on various aspects of human nutrition, lipid biochemistry and gastroenterology, with a particular interest in cancer. The software will help us a lot for Pka, log P and log D calculations.

virtual screening

Preparation small molecules for docking studies.

Construction and study of different organic ligands. Searching of different conformers of organic compounds for structure-activity dependence revealing. Potential surfaces analyzing for purposes described above.

organic chemistry

Teaching: drug design course for pharmacy students, molecular modeling course for material science students. Research: a number of studies involving QSAR, toxicity predictions, molecular docking.

i'm doing my graduate in organic chemistry and i'm looking for useful software.

I hope to use chemaxon for browsing/visualising chemical files and for computing descriptors. If it is user-friendly, I will use it to teach/visualise basic chemistry.

For about a hundred chemicals (IUPAC name) I would like to observe their structure and analyze this through Prolog computer program.

My interest is in dyes and stains used in biological and medical applications. I wish to develop an online database for chamical, structural and application/use of fluorescent and non-fluorescent chemicals. I am a member of the Biological Stain Commission and the Microscopy Society of America and have undertaken this as part of both my current job and my affiliations and interests. Finnaly, THANKS for the consideration. At the moment, I have nothing to add below.

Teachning Chemistry an biochemistry

We are presently working on natural compounds that can be appied in cancer chemotherapy

We plan to use Jchem's search toolbox to assist us in developing a program that combinatorially generates small molecules that act as ligands for proteins. These small molecules will act as drug precursors that will undergo further testing.

We are trying to arrive at a QSAR for the 40 sets of compounds whose chemical structure and activity has been evaluated by us.

The software package would used for illustration of organizing chemical information and prediction of physical properties for university student in the department of pharmacy and pharmacology.

Visualization of chemical structures.

describe of molecule of chemisty and get better known of chemisty

It will be used in the Medicinal Chemistry course for the computational lab modules and in organic chemistry to explore chemical reactions.

For teaching, it will be used in a non-science major molecular design course. It will be used in organic chemistry courses and it will be used to design an advance medicinal chemistry course. In research, it will be used as the cornerstone in many undergraduate research projects to design molecules and synthesis.

We are a non-profit, catholic school in BRAZIL. We intend to use your software in class with our chemistry teachers. I'm the IT manager of the institution and I'm making this request on behalf of the Chemistry teachers and the school principal.

Hi Alex, I am in the extramural part of NHGRI now. They do not do much research here, but I have gotten my boss to agree to spend a part of my time doing research. I will be working on cheminformatics stuff and would like to use your tool.s I have not gotten official approval to continue working with Synaptic Science and so I can not use your tools through that method. Hope things are well ... ---ajay

We mainly engaged in organic catalystic research, so always we need some theoretical calculation and reaction simulation.

Sensory science; electronic tongue; Teach students organic chemistry and inorganic chemistry;

Reserch on Biocomposite materials and disermination of research results through publications, seminars and teaching.

I want to use ChemAxon to assist my research. For example, managing of my data, do some precalculation, and so on.

The main aim of my teaching and research is to teach and learn the different Chemoinformatics software to the students. Utilization of different software used in the Computer Aided Drug design and compare for the best is another objective of my research.

The Medical Structural Genomics of Pathogenic Protozoa (MSGPP) group studies the protozoa that cause malaria, sleeping sickness, leishmaniasis, Chagas's disease, toxoplasmosis, cryptosporidiosis, amebiasis and giardiasis. MSGPP, directed by Dr. Wim Hol, determines structures of pathogen proteins with ligands bound, to aid in the process of drug design. MSGPP uses cocktails of potential ligand fragments and whole ligands such as known inhibitors and substrate analogs. MSGPP is looking for tools to find structure from chemical name.

To study the SAR of the compound we designed and separated.

I am workink on the inhibitor of Protein tyrosine phosphatases by using QSAR. So i want to use your software for the calculaton of QSAR descriptors.

* Teaching molecular modeling in Biophysical Chem and Reaction mechanisms courses. * Calculating some physico-chemical parameters for QSAR applocations.

I plan to use your programs to organize substances and reactions for my every-day lab-work.

To suppose the properties of compounds for new drug development

The FMP is an academic research Institute for Molecular Pharmacology. The software will be evaluated for use with an internal Web server for easy database access.

Research: -statistic analysis of HTS assays -automation of assay analysis (Cytochrome p450,phosphatase and cell tox assays ...) -library design of screening librarys - classical Protein Modeling (MDs, Homologie modeling of GCPRs) -mashine learning (chemogenomic analysis of GCPRs) Educational project: -Introduction in IJC for med. chemist and biologsts. - visualisation of assay data for students in med chem and biology.

Evaluation of the effectiveness and efficency of the various software packages for virtual screening and the subsequent creation of imporved hybrid systems. The evalation may be completed with an year

df

Interested in calculating parameters such as log(P) for modelling the potential effects of complex environmental mxitures on human health

Nemours Biomedical Research is a not-for-profit organization dedicated to improving the lives of children through research.

We want to use ChemAxon tools for some chemical informatics applications : clustering and classification of inhibitors

I am an undergraduate learning about partition in particular logP calculations for completing assignments and coursework. I help in a research group during the holidays and may evaluate using JChem as an alternative solution for maintaining the in-house chemical database.

The software will be used on the organic course website for the purpose of drawing and analyzing organic structures and reactions in support of basic organic chemistry education.

I would like to use your software for generating virtual combinatorial library vi virtual chemical reactions. The main aspect shold be design of glicoconjugates that binds to various receptors, for example Cholera Toxin. Chemaxon software is also useful in course of chemoinformatics.

\"Introduction to Chemoinformatics\" course was adapted from an undergraduate course of Chemoinformatics at the Seoul National University, Korea. Each session included a theoretical presentation and a practical session. The practical sessions of the course were mounted on the basis of software freely available to students, as well as public data sets and web services. All required resources are available from links at this web site, enabling students to study and practice autonomously either at the practical sessions and after classes. We need ChemAxon Packages to teaching practical session absolutly.

Research Goals: What? To model the Ligand-Metal-Olefin system, taking in account multiple variables not extensively explored until today: different ligands, transition metals, Lewis acids, etc. Why? To improve the current process and propose a cleaner and more efficient mechanism applicable in industry. To truly understand the chemical mechanism behind the industrial process. How? Applying in silico techniques into rational catalysis design.

I wish to illustrate a course in organic chemistry

Implementation within a LIMS System for documentation and quality evaluation in scientific research.

for development

Pd-catalyst

Drug Molecule Characterization

Water cluster analysis

I'm focusing on medicinal chemistry now

The softwares would be used for teaching post graduate students at the deparment of life sciences, university of mumbai.

production of class material

I'm focus on the novel heat-resistance polymer material.

cheminformatics

The tools will be used in translational research in the high content screening laboratory

antiviral drug design under NIH funding

I am working on the ceramic fiber. I want to use this program to prepare stucture of my system.

I want to use the software for generation of a compound library for some GPCR receptors. I am interested in generation of 3d conformations from given SMILES notations. Later I want to use these conformations for similarity based grid searching. Your tool is very advanced for batch processing and library design.

determination of parameters for molecular dynamics simulations for academic research

El software se utilizara para la preparacion de clases y presentaciones para los alumnos. Asi mismo para los reportes de practicas de laboratorio y todo lo relacionado con las materias de quimica organica, quimica general, bioquimica y quimica analitica. Todo con fines educativos y no de lucro.

I intend to use this application for analysis of some herbicide class characteristics

we teach to 10+2 students, & we want our students to learn their subjects through simpler methods /visual methods so that they can understand the concept ,also remember the principle ,,so we are in search of innovative method or teaching aids.

Students are learning to work with modelling and retrieving of all kinds of chemical information. We work with a group of 50 students each year. No written implementation sofar

i am a student studying chemistry at anu

We are building a webfront gui for CHARMM, We would like to use marvin space for viewing the structures of the generated PDB files and to generate the surfaces for the PDB Files.

We plan to evaluate ChemAxon\'s software in the context of ligand preparation for docking calculations. If it proves useful, we may incorporate instructions on how to use it into free tutorials we disseminate through our web site (http://autodock.scripps.edu) and occasionally give from time to time.

Drug Design and Protein Modeling

I am a new staff in my university,I want to use some softwares about chemistry to teach the student,if we find it useful ,we will feedback to you

we are studing the follows: (3 big areas) 1- K chanels in proteins 2- organics compound-metal surfaces interactions 3- material science we have a little centerof bio and cheminformatics and teaching this tools in bioinformatics engineering.

We are developing methods for the rational design of drugs that are robust with respect to drug resistance. Part of this research is a large virtual screen of potential HIV-1 protease inhibitors using AutoDock, our molecular docking software. I am evaluating JChem Base as an interface to our (PostgreSQL) data base of docking results. I may also look at some of the cheminformatics tools to support our ligand preparation and docking analysis activities.

Using in QSAR studies of various datasets. Creating and using databases and datasets

creating 3D representations of molecules that are used in the lesson and exploiting some fonctionnalities of the program to illustrate and to study thoroughly the notion of pKa, the notion of resonance, the elementar analysis etc. completing the utilisation of plastic models to show the diverses sorts of representation of a molecule. the program would be used with a beamer in front of the class and at home to create a new course material.

For tusdy QSAR of toxic compound

To predict outcome of Organic reactions that I am investigating in order to make it more predictable and better.

i would be using the tool for my database management and mining studies and teach the values to the student here.

DynamicOrganicChemistryTeaching

use

to selecte some pollutants in the ground water and draw some of them. I'll use it just for me only to see the molecule. It could be then easier to speak about.

Class Research

Using to draw structures for my online lecture notes.

JChem will be used to virtually screen for SUMO inhibitors.

Molecular modelling of a number of new heterocyclic moities are undertaken with the aim of finding new molecules for effective treatment of AIDS, TB, cancer.

Used in the UMBBD website, http://umbbd.msi.umn.edu

Determine microspecies of drugs for complexation to polymers.

synthesis

physico-chemical descriptors of anti-HIV drugs.

organic chemistry

Use by my organic chemistry students

I run a drug discovery/structural biology lab. I have been looking for tools to help at the boundary between chemistry and biology.

Docking studies of potential drugs against tropical deseases as Chagas and leishmaniase. Inhibitors of COX. Crystal structure determination.

I am using a thermodynamic model to predict chemical activities (water activity, pH, Na+ and Cl- activities) in food products. The product are described in terms of chemical compounds, for each one the pKa and the pI are needed. I can found in the litterature for few compounds the pKa and the pI, but for the majority (peptides for example) the data are missing. I am interested by using Marvin to include pKa and pI in the thermodynamic model.

Prediction of logP, pKa and metabolism of drugs under development

mcs search for finding new scaffolds for combi-libs

Confidential

Our Chemoinformatics Group works on construction of chemical and biologicals databases comprising natural products, known drugs and their biological targets, bioactive and commercial compounds for virtual screening purposes. We are working in development of new virtual screening approachs for prediction of biological properties and therapeutic targets for small organic molecules.

I WILL USE THIS AS AN ADDITIONAL TOOL IN MY TEACHING

Faculty of Pharmacy has launched recently a PhD programme in Drug discovery and medicinal chemistry, thus it will very useful to have your software for training our students.

will be used in instructional efforts in senior design courses

carbohydrate engineering and application

Marvin and Jchem will be use in our screeing center to enable students to evaluate avalble compounds and librarys. As well as durring the creation of new compounds.

To develop novel displacers for hydrophobic displacement chromatography.

pharmaceutics class

Test of chemaxon tools to develop a web docking tool.

i'm studying the molecular aspect of new HIV target drug. i'll use this software package to characterize the structural aspect of hiv target drug. i'm focused on structural enzymology. so i need to know something about structure activity relationship of the molecules i'm linked to. this software package will also help me to make some features of interesting molecules such as medecine for the students i'm responsible of....

evaluate product to be used in ochem

Here is my original text when I applied for the license a few years ago: \"Using Linux I have problems running ISIS or ChemDraw and they really aren\'t fantastic packages anyway - ISIS is old and ChemDraw\'s cost is prohibitive. I tried your MarvinSKetch from the PDB website and I thought it was excellent. I\'m registering because I\'d like to try out the various calculation features and they all ask for license keys so I assume this is what I need to do. If I can\'t have a license because I\'m not a University employee then fair enough. Well done on a fantastic piece of software anyway.\" Moved on a bit since then; I am now at medical school, but being a chemist at heart I still find many uses for Marvin and it really has become a fantastic all-round piece of computational chemistry software. It would aid my further studies if you would consider extending my educational license to the new 5.x series.

Drawing of different structures, 3D animation of molecules.

Study the physical properties of organometalic complexes and of metal nanoparticles.

We have recently acquired interactive whiteboards in the Science dept. and wish to maximise use by gaining as many molecular animations as we can to ease teaching of Chemistry and improve pupil experiences

Interested in finding novel mechanisms of HIV protease inhibition by virtual screening libraries of small compounds. This will aid understanding of the sequence variability and biological function of HIV protease.

rational drug design

Teaching biochemistry classes - Illustrating lecture slides Research: peptide display and structure-fucniton exploration

Freshwater contamination from microbiological and chemical contamination poses public health risks. Chlorination has been the most commonly used technology to eliminate microbes in drinking water. However, chlorine reacts with traces of DOM in water to produce disinfections byproducts (DBPs) that are carcinogenic and tumorgenic to test animals and the ones being regulated by law are THMs and HAAs. Modeling is the only option for predicting the formation of DBPs. Linear and non-linear models, which related chlorine consumption and water quality parameters are commonly used. However, this approach has three drawbacks: it requires measuring water quality parameters that is tedious and time consuming process, .the model developed is not robust as water quality change with time and space and finally it disregards the molecular features of compounds that react with chlorine. This research focuses on Quantitative Structure-Activity Relationships (QSAR) as alternative method to other models. QSARs are used to predict behavior of molecules based on their chemical structures. It makes use of structural features of molecules as descriptors to produce a set of possible equations. Some of the features that can influence the reactivity molecules in water are acidity (pKa), hydrophobicity (logP), logD), polarizability, isoelectric point (pI), Charge distribution, orbital electronegativity, resonance, typology, etc. These descriptors are assigned numeric values using special software such Calculator plugins and are related to chlorine consumed or DBPs formed. The model compounds that will be used in development and calibration of QSARs include aromatic compounds, aliphatic compounds and amino acids. Where no sufficient data exists, bench scale experiments will be performed to supplement the database. The performance of QSARs will be tested using published humic acid and fulvic acid model structure and compared to empirical results available in the database.

Using the MarvinSketch, MarvinView, MarvinSpace for molcule structure manipulation. Using the JChem for virtual screen research.

We will use the software for state-funded academic research. We also train students in the use of our software and its application in research. We do not have any Industrial cooperations which are profit-oriented.

The calculations plugins and MarvinSketch will be used to generate models for syntheses, experiments, and collaborative purposes. Structures generated in MarvinSketch will be used to help facilitate understanding of key mechanisms. The conformations tool will be used frequently to find the lowest-energy conformation of an organic molecule.

Research: We are a research group working in the fields of Cheminformatics and Chemometrics. Current projects include Virtual Screening (mostly antivirals), QSAR (various targets) and ADME/TOX predictions. MarvinSketch will be used to draw chemical structures for export to mol2 which is used as input for several software and for the production of chemical figures on posters and publications. The database features of the package will most probably also be employed. Teaching: We hold courses in computational chemistry, where students rely on a program to draw chemical structures. Furthermore we will use MarvinSketch to draw figures for presentations in lectures.

My reacherch interst is understanding a selective toxicity of neurotoxic compounds on invertebrates over vertebrates.

We offer the only master in chemoinformatics in Europe. The program of teaching is available on the web site of the master (http://infochimie.u-strasbg.fr/master/master_home.htm). Chemaxon was used also in production of teaching material for the Chemoinformatics Summer School in Strasbourg (http://infochim.u-strasbg.fr/CS3/program/program.php). We are now using Chemaxon products in our pedagogic project (mainly InstantJChem, Standardizer, and Marvin). Besides Chemaxon products fit nicely into the Java lectures

Organic Synthetic Chemistry...for both structure drawing and analysis.

we are attempting to find brain imaging, heart agents. evaluation of pka, logd etc are important issues for these agents

I will use the software for chemical informatics based research, the main focus of my PhD. I am interested in data processing, descriptor calculation and machine learning based classification.

I will primarily use the softwares provides to pridict unknown chemical information for some pharmaceutical compounds that are used in our research.

The center will comprise a wide range of expertise and skills within its six research departments, with activities in the areas of disease systems biology, proteomics, high throughput protein production, chemical biology, disease biology, and protein therapeutics. The center will also contribute to the progress of translational research within medicine and provide fundamental insights which can be used to promote drug discovery and development.

Test the program package for research (QSAR) and teaching (medicinal chemistry) purposes.

I am interested in chemioinformatics and drug desining.

If apprpriate, the software will be used in teaching to make calcuations of chemical properties related to the environmental fate and effects of organic chemicals. The purpose of the course is to teach how structure-activity relationships can be used for environmental management purposes. For research purposes the software will be used to make chemical proerty calcuations for chemicals to explore structure-fate relationships of organic chemicals.

Teaching of chemistry to students of undergraduate level leading to Bachelors degree in Science.

calculation of physico-chemical properties of compounds. chemoinformacs

My research is about the mechanisms of the regulation of the function of heme proteins. I use this program for research.

Support of Scripps' NIH Molecular Screening Center (see http://mlpcn.florida.scripps.edu) Generation of new descriptors.

would like to demonstrate orbital interactions, esp for organic chem; electrostatic maps for org, gen, and biochem; protein folding in biochem; host ligand interactions for org and biochem want to try for evaluation purposes first

For use with AP chemistry and drawing organic structures

test the program

I would like to use the Marvin software for creating 2D and 3D molecular structure for an organic chemistry course. I am also interested in calculating solvent accessible surface areas with the calculator plugin for research on the dissolution of organic crystals.

Mi WILL RESUBMIT MY APPLICATION BECAUSE YOU TOLD ME SO BECAUSE i HAD PROBLEMS WITH LICENSE KEY FOR POLARIZABILITY. If THE PROBLEM CAN T BE SOLVED YOU CAN GIVE ME ANOTHER USERS WITH ANOTHERS LICENSE KEYS. tHANK YOU VERY MUCH, WITH RESPECT LACRAMA ANA-MARIA

Undergraduate and Master students will be trained in this software as important tool for chemical sketching, compound and proteins visualization as well as QSAR descriptors calculation which are important tools in drug discovery today.

The JChem package will be very usefull to my tesi work expecially for the structure canonicalization feature involved in the docking and massive virtual screening process. My tesi work deals with implementation for a ligand-protein docking program to treat the desolvation model in a more realistic manner and treat the flexibility of the protein active site side chains.

Marvin Sketch is used as an input sketch tool for the ligand depot research tool for searching the small molecules in the Protein Data Bank.

Using this software we will design and screen out various molecules as potential leads in common diseases, just as a acedemic research (but not as a commercial research) in the feild of medicinal chemistry. our major emphasis will be on structure-based drug design and to some extant on ligand-based drug design.

I teach chemistry courses, including organic chemistry, and biochemistry courses. In additon, I am engaged in research exploring the mechanisms of drug resistance in HIV reverse transcriptase. This work, and the work in the classroom involves the extensive use of images of molecular structure (from large proteins to small organic molecules). We use structure to explore structure-activity relationships, drug design and chemical reactivity and mechanism. To have a comprehensive suite of drawing a viewing programs that can facilitate this teaching and research component is very attractive.

My research is directed at molecular modeling and design of imaging agents. We currently work on a variety of platforms, Linux, Windows, Mac and Irix and I'm looking to standardize on software that can run on all platforms. We do modeling; protein and small molecule with a particular emphasis on metallic coordination complexes, QSAR, and docking studies as well. Currently I'm most interested in developing virtual screening techniques for imaging agents, and am looking at developing a database solution capable of handling unusual coordination complexes.

Organic Synthesis Bioorganic Chemistry Information technology Synthesis of small natural products see CV :http://www.arkat-usa.org/ARKIVOC/JOURNAL_CONTENT/manuscripts/2007/AK-1418GT%20as%20published%20mainmanuscript.pdf#search=%22krief%20Alain%22 Website: http://www.fundp.ac.be/facultes/sciences/departements/chimie/recherche/centres/cos/

Teaching molecular modelling, inorganic and organometallic chemistry.

For use in visualizing, minimizing and searching molecules relevant to UsefulChem, an Open Source, Open Notebook Science project. The project is currently mainly involved with the synthesis of anti-malarial agents. Students working in the lab need to access the molecular information. Students in class write about how what they are learning is applied in real research.

I run a website called MolecularMagic for public and for the students I teach Chemistry to at my School - Eaton Bank School, Congleton, UK. The site currently contains a molecular structure viewer which is based on chime, moodle and a concept map server. I would love to integrate Marvin sketch and associated applications into the main site to allow my students, and anyone else who visits the site to construct diagrams to include in writeups and reports. I intend to customise the appearance of the applet a bit in the near future, but wanted to make it available as soon as possible. To view what I've done, visit http://www.molecularmagic.net, hover over the title and select 'marvin' from the menu.

I would like to use the tools in my lab and in the classroom. The main use will be research, which is described below. However, I would also like to use the tools in my graduate class, Med Chem 534. I teach a section about online tools for cheminformatics. No presentation would be complete without covering ChemAxon's presence on the web. A large focus of my group’s research is in structure-based drug design. We plan to use the ChemAxon suite of tools in the preparation of our small-molecule virtual screening libraries. Standardizer will be used in the canonicalization of the small-molecule structures. Calculator Plugins and JChem Base will be used for the selection of "lead-like" compounds. My group also collaborates with experimentalists doing High Throughput Screening (HTS). We would like to use the Marvin tools for the visualization of HTS results and selection of hits. Hits identified either through HTS or virtual screening may be expanded on using the Screen, Reactor, or Fragmenter tools to search existing compound libraries or create new virtual libraries.

Molecular modeling group: Docking, MD, HTVS. All the fields of Computational chemistry aimed to understand and help the Drug design process.

I am interested to use Reactor and Combinatorial chemistry tools for looking at SARstudies for new anti cancer drugs. With Reactor, Combinatorial tools, they will facilitate me to look for possible promising targets. I plan to use ChemAxon on my personal PC.

The softwares you are providing will be nery useful in concluding structural and functional properties of drugs, what we are actually dealing with. So using these softwares would be an advantage for us for the research we are proceeding with..

I am Assistant Professor at the Istanbul University, Department of Chemical Engineering. I want to use this programm as teaching purposes in my underground classes. I thank you for your interest.

peptide chemistry/biology

Research interests are in the computer-aided drug design, applied to identification of MMP inhibitors and protein-protein interaction inhibitors. Virtual screening campaign and other drug design approaches will be applied. Your software would be very useful for molecules construction, properties evaluation and database managing.

Current interests lie mainly in the development of synthetic methods for surface-active polymers and amphiphiles, for their use in forming monomolecular adlayers.

These programs will be utilized to advance the pharmacologic research taking place within the core facility. Many novel pharmaceuticals are evaluated with little knowledge of them. Characteristics such as solubility and pKa and very important and will be clear uses of the software. This will also be a tool for educational purposes as there are students who make their way into the laboratory envirnoment for individual projects and/or are enrolled in the cancer biology program at the University of South Florida. These tools will be vital in both aspects of research and teaching here at Moffitt within the Core that focus on clinical pharmacology and drug concentration determination.

To use product to aid medicinal chemistry teaching in our pharmacy program

Anticancer drug discovery

as i am lecturer in biotec department i am teaching bioinformatics.For students final year project on drug designing i need these software.

general chemoinformatics - drawing structures, converting structures for similarity searching and QSAR

I would like to use MarvinSketch to draw molecules for my coursework.

I am student

I'm studing computer aided molecular design . THe research theme is transdermal skin penetration usign enhancers. I need to calculate logD at pH 5.0~6.5

the pKa and solubility tools will be used to elucidate the important chracteristics of pharmaceutical compounds to aid in the development of assays for detecting of theseanti-cancer drugs in biological matrices through liquid chromatography and mass spectromentry. In addition, our lab contributes to the cancer biology graduate level course by teaching sample preparation techniques, liquid chromatography/mass spectrometry use, and basic pharmacokinetic calculations. The software will be a great asset to our teaching and research.

Antiviral drug development and discovery

We will use this software for carrying out projects to MSc MPhil and PHD students of Physics and Chemistry apart from Bio Chemistry Students. For teaching MSc we would conduct seminars on special topics and carry them over to other 12 colleges that come under RUSAC (Rural Society for the Advancement of Chemistry). Ours is a RURAL college admitting students irrespective of caste color or creed. The College is accredited by A grade by NAAC (UGC, Govt of India) and is affiliated to University of Madras and Thiruvalluvar university. It was established in 1922. We would update all our works to you.

We are intersested in Structural and Biochemical studies of Proteins and RNA., and in Structure based drug design studies of interesting targets.

i would like to search for substructure of two smile strings.

I would like to utilize these programs to allow students to interact with molecules via the computer: students would be able to build and investigate chemistry using technology they are already familiar with. The programs would enable me as the professor to create interactive homework and/or laboratory assignments in an innovative way. Our institution in focusing more and more on the integration of technology into our core classes. Chemistry is continually on the cusp of new technological advances, and I would like to expand our program with the wonderful opportunities this software would offer me.

Immune modulation by di- and tri-peptides. Novel anti-inflammatory molecules. Pharmacophore identification.

Teaching : To understand how molecular properties are characteristic of the species they possess Research: Demonstrate the applications of molecular property predictions for chromatographicc separation predictions

Access to sdf files

We are designing/making small libtaries substrates and inhibitors of PMPMeases . These practicaly unstudied enzimes work at the last step of prenylation pathway, playing an importanyt role in canncer, Parkinson's desease etc. We'd like to compare in silico predicted and experimental data, use the package to visualize the concept/results. We also want to see, if it could help unergard and grad students working in our lab to enhance their productivity. If this "test drive" with advanced students proves successful, we will consider using the pachage for teaching of organic and/or medicinal chemistry throughout the whole College.

drawing molecules, evaluate molecular properties, simulate nmr spectra, practice iupac nomenclature, ecc

QSAR modelling, homology modelling and docking.

I will use it for drawing structures and conformational analysis.

I need to generate pharmacophore fingerprints and fuzzy pharmacophore fingerprints to analyse the impact of different metrics on it. I\'have already use generatemd and present a poster in Budapest.

I will use this software to visualize proteins in 3D, from PDB files, which will help me to decide which residues to mutate. For small ligands, I will try to use the hydrogen-acceptor, hydrogen-donor feature and other calculators, to think about chemical reactivity.

sdfff

I need this program to find out the real structures of some molecules and syntesis of some organic chemicals.

For research purposes, interesting in using the package as part of my inhibitor design work. For teaching, interested in using aspects of the calculator in teaching about ionisation, biological bufferes etc.

In analytical and organic reactions

RESEARCH DIRECTED TOWARDS FINDING ACTIVE CONFORMATIONS OF PHARMACOLOGICALLY USEFUL PEPTIDOPMIMETICS

I'd like to learn myself about organic chemistry. I'm using linux and looking for open source and free applications to make my chemistry knowledge better.

The aim of the use is to give molecules to student in a class, or for student when they take the class on PC.

Our group focuses on organic bio-electronics. The field relies heavily on the interactions between charged molecules and polymer hosts (which often have variable or unknown pH). For this reason, we are interested in the pKa analysis package of Marvin for investigation of ion and host interaction. Of course, we are also interested in its various other capabilities.

adfg grtew uyyt

At the moment I'm student of chemistry and I' like to use the softwarepackage for my studies.

Drug Synthesis

e-lerning, quantum chemical research

laboratory report, project report and presentation tool

For use in my Ph.D. studies.

projects

chemical discovery in biological network

Similarity of molecules.

Our research interests involve: - Anticancer drug design - The world of chemoinformatics and in particular virtual screenings, QSAR, CADD and other in silico techniques. - The curation of large collection of chemical compounds - Computational chemistry in a broad sense, i.e. ab-initio, DFT, QM/MM, molecular mechanics, molecular dynamics etc. - Stereochemistry: molecular chirality, supramolecular chemistry - Enantioselective recognition mechanisms - Reaction mechanisms, stability of organic compounds and quantitative structure-property relationship - Synthetic combinatorial chemistry and targeted library design

To look for a better substructure search on on line website METLIN. To be able to view structures with more options and better speed. To data mine the database for metabolomics research. *Finding pathway maps simlaritys *In-silco discovery of new possible metebolites

Lecture on chemical properties such pKa, logP, and ADME/tox properties

We need the JChem package to compute the predominant hydrogenation states of metabolites at given pHs. These data will be used in the framework of metabolism modeling for acedemic research purposes.

Properties calculation, library generation and analysis

chemical inventory

I intend to include the similarity and clustering tools in the final selection stage of virtual screening projects

bioinorganic materials, study of biomineralisation processes, modelling

This software will be used to aid the understanding of those whom I am tutoring. The Marvin applications are superb examples of chemistry applications at their finest. The plugins, which only make the applications better, are crucial to the understanding of those I teach in terms of polarity, electronegativity, and pKa.

drug design, chemometrics

I am currenty modeling the molecular structures of a drug family. This will allow me to develop a Quantitative Structural Pharmacokinetic Relationship for the drug class

molecular modelling techniques database creating and mining

Main interset is in prediction of pKa of organic molecules, to use with Capillary Electrophoresis research. Also would like to predict other molecular properties to investigate predictive ability of electrophoretic mobilities. In teaching owuld like to use predictions with student classes in introducing molecular modelling.

Our aims are introduce Marvin and many other sw to reseachers and students to use. Many researchers don't know Marvin tools.

I am currently researching pKa prediction methods and would like to utilise this implementation in your software.

The software will be used to help develop synthetic protocols for preparing and purifying novel compounds to be used as metabolic labels for proteomic studies. Will also use the software to predict physical properites to produce compounds that are stable at physiological conditions

I am planning to use this software for some QSAR studies

working on biological acticity of hydroxamic acids derivativies

will be used for qsar research

creating worksheets, creating online courses with moodle (future use)

I'd like to use and evaluate the products of ChemAxon.

drawing ligands for docking processes using the MD module of the tool

Drawing molecules for insertion in teaching laboratory materials and chemical safety materials.

General design of biological molecules, analog searching and synthesis.

We are having chemiinformatics and bioinformatics course at our department as a part of B.Tech biotechnology program. The program will be used to generate chemical structures of academic intrest like to show the structure of various pharmaceutical compounds. The program will also be used by the students to do miniprojects on bioinformatics involving chemiinformatics aspects like ligand-receptor binding.

We are deveoping methods for chemical warfare agent analysis. At the same time we are conducting training courses for chemists from developing countries.

As I have to identify plenty of molecules by using LC/MSn, it would be great to access a software that helps me to present my results. Thus I'm very interested in modules related with chemical structures drawing and Mass spaectrometry Fragmentation.

WE are studying the structure and performance of the photosynthetic reaction centre in the bacterium Rhodobacter Sphaeroides, which may be seen at PDB.org, 2RCR.

I am doing QSAR study and wants to seperate the compounds into large groups based on the charge, i.e, anions, cations, zwitters or neutral. So I have to get pKa information especially the staus of compounds under physiological condition (pH 7.4).

The software will be used to introduce concepts of chemistry and to explore and model the relationships of chemical structure to chemical property.

We are a registered academic charity focussing on the discovery of medicines for unmet medical need. We are actively engaged in creating new chemical libraries design of compounds and QSAR. As such your software would be of great benefit to us.

térszerkezetek ábrázolása, izoelektromos pont kiszámítása, stb.

Structural Biology

target focused inhibitor design

for making structure and their analysis.

I am teaching of several physical chemistry cources includeing molecular modelling and quantum chemistry. Our research has focused on ab initio molecular dynamics and surface reactions.

Hello! We are studying cancer-related receptor tyrosine kinase Regards, Maxim

proteomics investigation, bioinformatics research

The software is intended to be used in the clustering and analysis of chemical structure databases. The work may result in the development of more robust and accurate algorithms for clustering of chemical structures. These software maybe used for comparison and other activioties like conversion of molecular formats, veiwing of molecular structures, measurement of similarity among structures, and etc.

show molecular structure to students

research : understanding mechanisms of ionization in electrospray mass spectrometry. For these scopes it is important to know some chemical-physical characteristics of analyzed molecules (pKa, LogP, charge, ecc..)

Screen compound libraries for aquisition

For M.sc.chemistry teaching Chemoinformatics topic has been introduced in this academic year2006-2007.Hence the software will be useful for class room teaching and minor reseach projects.

we are looking at drug derivatives and are interested in pKa, pI estimations

i intend to use this software in calculation of molecular descriptors specifically for QSPR and classification of anti-hiv ligands. as a student i don\'t have an institutional address but you can confirm it by mailing my adviser ssb@udct.org

The Vienna University of Technology offers several fields of study. They are offered bachelor and master as well as postgraduate doctoral programmes. I would like to use the ChemAxon products only inside of our institute, install and try it out in my laptop, how they are applicable for the daily work. Administration, visualization and first at all chemical calculations are the main areas. I have also interest at Reactor and at JKlustor. At the beginning I would like to install IJChem only in my laptop and don´t want to give acces for other persons or student, later may be have interest at the base version however only for students, who are active in our Institut, so that they finish the thesis (diploma) more easily. Pleae tell me how and where can I download Reactor, and JKLustor because I can´t find them on the ChemAxon home page.

Evaluation of lead hits generated from our high-throughput screening facility here on campus in an effort to relate inherent or calculated physical data (clogP, PSA, etc) to QSAR analysis.

I want to use this software in Class 7 and 8 (Pupils 17 - 18 years old).

I work on biochemistry of neutrophils and discovery of immunomodulatory compounds.

To draw and evaluation structures of chemical compounds

For personal education to explore posibilities of modeling chemical systems.

Considering as a possible alternative to ChemDraw for use in our Computational Chemistry Lab and use in Intro to Organic and Inorganic Chem courses.

To find out the Physicochemical parameters of SERMs

We are the Structural and Computational Biology group at the Center for Neuroscience and Cell Biology, physically at the Chemistry Department of the University of Coimbra. Over the last years we have focused our studies on protein folding and amyloid diseases. Recently and in a close collaboration with the Bioinformatics group of Leeds University, we devised a research program to evaluate virtual screening methods towards the elucidation of novel amyloid inhibitors. We use ChemAxon tools for teaching prospective students and to carry out analysis of molecular properties on certain compounds of interest. We consider the ChemAxon package an indispensable tool for our researchers. We carry out non-profit academic research.

Use clustering algorithms to identify groups of genes associated with phenotypes/genotypes.

Schoolteachers training

My research is in bioinorganic chemistry. We will use the programs to calculate log P, log D, polarizability,draw structures, and ...

Teaching Physical Chemistry at undergraduate and graduate level

Middle School Physics classes.

use of pdb data for structural studies of protein kinases. Design of protein kinase inhibitors

Analysis of the results of a Virtual screening. Calculation of the similarities among molecules ranked by a docking simulation.

The software will be used in Chemical Biology Research to determine the role of aspartic protease enzymes in the immune response. We require 3D viewing of biomacromolecules as well as computational utilities for calculating proerties fo small ligand molecules and inhibitors.

I'm a student and I need software to draw chemical reactions for papers and reports.

Will be used during an internship to obtain a masters degree in BioPharmaceutical Sciences

Molecular design of functional materials (organic materials)

Forensic Science purposes

We want to use IUPAC naming functionality to populate records in our compound registration database.

i am student of organic chemistry . work on thiazole derivative.

I study organometallic catalysis including there development and synthesis. Molecular calculations are also used to get information of the catalysts.

prediction of lodP of newly synthesized organo-germanium compounds

- I plan to build a small compound database for the computer literacy course. - I also plan to build a database of druggable compounds. This database will use to evaluate drug-likeness of each compounds.

Initially, it will be evaluated as a drawing tool and properties prediction for a few cases; if the tools are used for preparation of publications, it will be acknowledged and this description wil be updated.

Software will be used to draw chemical compounds for courses in general chemistry and organic chemistry.

We wish to evaluate the suitablity of JCHEM for use in our structure-based ligand design research projects. The software would be used by phd students doing research for their theses, as well as postdoctoral fellows. The projects are non-commercial and are supported by foundations, national granting agencies or the EU. EML Research is a non-profit research institute. The group also carries out teaching activities but used of Chemaxon software for these would only be considered after evaluation of its suitability for our research.

Software will be used to draw structures for Powerpoint presentations in undergraduate teaching of organic chemistry

provide user access little compound databases for drug design research via wed-based interface

I will use it for corelating biological activty with molecular discreptors

My idea is developement of some tool based on your products which could serve for chemometricians which deal with QSAR modeling.

We are developing A Portal of an Integrated Molecular Stucture Database of Antimicrobial Components from Natural Resources. Our objectives are 1) To develop an integrated database for molecular structure of active antimicrobial components, 2)To compare the molecular structure of isolated antimicrobial components in the integrated database in order to determine similarities/differences of the components and 3) To provide a visual query interface and user-friendly query language for facilitating the interaction of scientist with antimicrobial component databases. We plan to use Chemaxon products for this research as follows: 1) Marvin Sketch to allow portal user to draw the structure of any component for similarity search. 2) JChem Base to be used in our integrated database. To date, no accessible online implementation is available. We are just starting this research, thus future change on the use of Chemaxon products will be notified.

General Purposes

Molecular modeling researches

pKa, boiling point, meltin point, magnetic susceptibility, dipole monent, dielectric constant

we are working on design and synthesis of ptotein tyrosine phosphatase inhibitors for the antidiabetic activity

We nead learn more about your product,

Computational Minicourse (for organic chemists) Analysis of CMLD library (an NIH sponsored Center)

my reserach interests are in polymer synthesis for biomaterilas applications. We intend to usethe software for predications associated with the responses of living systems to novel polymeric biomagterials.

Student Use only

For grapical display of structures, database screening and property calculation

ontology graph mapping

We are profiling existing and novice human metabolites in our research. So, we are interested in predicting and exploring all the possible derivatives of a metabolite.

I will teach library design, pharmacophore search, clustering virtual HTS. For accessing the web implementation I will need to obtain an URL first. When this is available I will provide this information

Just to teach myself

We are currently working on large-scale docking studies of molecular libraries to identify interesting compounds that bind to various receptors. We will be using the software for analyzing and organizing our results.

I am intending to evaluate the drawing package as a means of generting 3-D structures for modelling.

Development of analytical methods for compounds from food or feed products by mass spectrometry. Both LC and GC techniques are available. Teaching collegues in the implementation of these methods in the laboratory, including sample cleanup techniques

I will use this software to calculate pKa and logP values of API's to develop new formulation strategies. Also the 3D geometry calculation of those compounds is important in this area.

I am a student and need a chemical drawing software that can also perform some calculations.

The package will be used to input molecules, then pass the corresponding SMILES code to a homemade software designed for creating graph machines. These are structured neural networks used for QSPR/QSAR studies without computing any descriptors. Third year ESPCI students should work on this project.

Professor or Organic Chemistry and spectroscopy. Research in Marine Natural Products. Teaching molecular modeling and 3D structures for NOESY assignment.

Current primary application of interest is to use the MarvinSketch applet to allow students using an organic chemistry learning system to input curved-arrow mechanism diagrams. Refer to \"Synthesis Explorer\" section of website listed below. Publication describing this system, which includes ChemAxon acknowledgement, is expected within a few months. Second major usage involves the MarvinView (and JChem?) components to implement a Java Servlet to generate 2D molecule depictions from SMILES strings over the web to facilitate browsing through chemical databases.

I am starting the work on my PhD and I want to explore the possibilities that ChemAxon offers regarding conformational analysis and format conversion. As I have limited experience in the field, I hope that these tools will provide the help I need in dealing with structure analysis.

Molecular properties of phytohormones are considered to be important to understand their actions in vivo. Marvin applications with calculator plugins, especially "protonation", "partitioning" and “proton donor/acceptor in other", are expected to be very useful to know such molecular properties.

I will be using this software as an aid for student to master the intricacies of organic structure drawing, nomenclature, and 3D visualization.

Plant metabolic profiling

Use tools from ChemAxon to clean up the molecular structure. And implement novel machine learning method such as Distance Weighted Discrimination (DWD), to perform a QSAR study on a set of compounds from NCI.

My research in the lab involves computer aided drug design. I plan to use ChemAxon for chemical structure visualization, evaluation and database management.

Chemical protein synthesis and synthesis of bioconjugate reagents. Software is used to visualize structures, estimate properties and maintain a database of synthesized compounds.

Drug Design course teaching. Drug design for HCV genotype 4 management

Use Marvin for teachin Chemistry.

Mathematical Modeling based on molecular descriptors and QSAR development. Study of the structure of drug derivatives and theoretical analysis of the compounds.

This software will be very usefull on ligands like phosphine and amines pka's evaluations. Also, it will give a hand on calculating the electronic donor or withdrawng effects of differents groups attached.

I'm participating in a Chemistry Department-sponsored organic chemistry tutoring program, where I prepare synthesis and mechanisms exercises for students to practice for their tests.

We are doing some SAR by NMR and this suite of programs will be helpful in managing our fragment libraries.

We are performing experiments to come to a better understanding of the solubility behaviour of poorly water soluble drugs. We are collecting a series of physicochemical properties in advance and in order to obtain a reproducible data set, we a currently seeking for a good software package to determine properties such as log P, log D, pKA, number of rotatable bonds, H-donors and acceptors.

evaluation of basic compound characteristics (structures, physicochemical properties...) during ph.d. work on intestinal drug absorption

Calculating pKa and logD for drug like molecules.

for research and teaching implementation

Teaching drug design, cheminformatics Library construction for virtual screening efforts in cooperation with the School of Pharmacy.

teaching chemistry(organic chemistry)

Doing research about chemical structure similarity. Need an API for graph matching and Fingerprint generation.

I am doing a PhD in Organic Chemistry. Particularly I'm working in the development of New Methodologies for Peptide synthesis. In my field it would be very interesting to have a software that predicts pka values

Used in illustrating drug discovery concepts and molecular structure and dynamics.

I need ChemAxon sofware now for studying but later on it would be a helping hand in doing research and composing reports. The thing I would need most is MarvinSketch for 2D molecule modelling (that program has a wonderful opportunity to save sketches with .jpg file extension so that I can import those .jpg-s to the text editor).

Demonstrating sructures during the lessons with beamer. Drawing structures for work sheets or tests.

This software will be used for various teaching purposes and to assist graduate students and lab assistants in the teaching of undergraduate and high school students currently working in the lab. Also, this software will be used for creating presentation for teaching purposes and in the hopes of future implementation into an academic class setting.

Drug Design (Chem 162B) with focus on computational methods. We discuss ligand based drug and target based approaches and do short tutorials with some software.

We are interested in machine learning algorithms for QSAR and evaluating systems for computing descriptors.

We have compiled a database of enzyme-catalyzed reactions categorized only by the functional groups that are transformed in the reactions. The database is intended to facilitate the search for enzymes capable of performing desired reactions, either in isolation or as part of novel biosynthetic pathways. The ChemAxon software is to be used for viewing the substrate and product functional groups that appear in the database. This database will be used for research, as well as for pathway design projects in courses. We expect to make the database publicly available via the WorldWideWeb.

Use of computer chemistry modeling to help in understanding of bonding, chemical reactions, and appreciation of the 3 dimensional nature of molecules.

I am studying metabolomics, and have found this package very useful for looking at the structures of molecules that we are able to identify. Isomers and conformers, especially of sugar molecules, can be difficult to imagine in a 3-dimensional view without being able to rotate the molecular image.

I want to use software for rational drug design

I will use this software in the study of Stereochemistry ( Stereoisomers, conformations etc.) and for studying the geometry and properties of molecules.

I am a biochemistry student who used your software and enjoyed the functionality and ease of use. I have recommended it to my friends who are involved in research, and would like to be able to use fully-functioning forms of the software for my lab courses and, in the future, research.

Ligand designing for reserch in chemical biology. For example, DNA binding ligands, aptamers, affinity labeling reagents, etc...

I am interested in Developing A Molecule For my Research Work on p-53 .

I am professor of Quantum chemistry and Physical chemistry here in Cartagena University. Our work is focus in calculation of quantum chemistry and we are using programs such as Gaussian, Gamess, Hipechem, spartam, Molden, Sybyl.

I will be using the software in Prof. Lee Rubin's screening laboratory in the Harvard Stem Cell Institute.

Undergraduate learning. I have already had this software but have upgraded my laptop and would appreciate the licence details again. Many Thanks

Identifying and modifying of known or novel natural product from fungi.

Chemical Physics properties calculations, file format conversion, building Molecules under Linux OS, Drug Design studies

We wish to integrate an inward and outward-facing searchable cheminformatics database containing novel chemical descriptors of datasets with hooks to group PLS/KPLS/SVM modeling. Our aim is to incorporate and utilize group best practices to validate and make known the applicability of QSAR to molecular informatics problems. Our efforts will be publicly accessible with the MLI, as a part of NIH Exploratory Centers for Cheminformatics Research funding.

I'm interested in potentially implementing/developing tools that could be used in on-line/distance learning courses.

I came across MarvinSketch through ACEOrganic for my Organic Chemistry class. Compared to the other products that I have used in the past, this one is the best. I am also trying out other products which have been provided. I will also recommend these products to my classmates.

Instruction in the use of NMR spectroscopy for structural analysis; preparation of research papers and reports on structural analysis by NMR.

Draw molecules for working and publication.

Actually there is no uniform platform for chemistry and structural biology in our lab. We plan to develop such platform to share our data, analysis tools and results. We want to test several solutions before undertaking the development of this platform.

We conduct a course on Drug Discovery for Post Graduate Students. Hence we would like to try the programs available from ChemAxon for teaching purposes.

The application will be for fundamental research in life science and medical imaging area. My research are computational chemistry from quantum mechanics to classical molecular dynamics.

Implement small-molecule similarity and diversity functions when choosing substrate sets for GST and CYP drug metabolism studies.

My current research is going on in the pharmacogenomics studies. In the area of gene mutation analysis. futher am going for the drug designing and docking. So for the purpose of the research work , am very much depend on ur, so i need the software as soon as possible.

Our center has been working on the drug design and discovery. We are very interested in ChemAxon, which has excellent performance in lots of papers. So we want to apply to academic licenses for using it in molecular modeling and lead finding.

to build compound database consisting of natural products from traditional Chinese medicines, and rank the compounds in the database against Alzheimer's disease targets to find lead

We are introducing a QSAR perception (computational approach - modeling) in all our R&D projects. Our first task is to predict nominal metabolic transformations of a molecule obtained directly from natural ecosustainable sources and from chemical libraries. The second task involves the understanding of which enzyme will actively participate in this metabolic transformation, predict relative significance of alternate reaction route, elucidation of empirical rules describing the response to xenobiotics. Using data for building and quantifying structure-activity relationships of compounds and finally, their interaction with endogenous metabolism / metabolism prediction and determination of potential pharmacokinetics profile of compounds. Considering in advance that we use computational tools for improving and optimizing the generation of potential hit leaders, our efforts are focused on: - HT pharmacophore screening and lead optimization. - Molecular modeling and molecular-fragment based design. - Structure properties prediction & calculation (pKa, partitioning lopP-logD), geometry (PSA, MSA), topology (molecular dynamics, charge, etc). - In silico prediction of blood brain barriers permeation (through molecular descriptors) and preliminary evaluation of Lipinski's rules (ADME/TOX) for potential application. - Reaction modeling. - Development of clustering and analysis of molecular (scaffold) diversity). - Simple QSAR application and molecular database generation for predicting molecular properties. - Teaching through perception "molecular structure - properties - functionality - application - chemical space". Taking in mind this considerations we are deeply interested in the implementation (for teaching and research) of your computational tool academic package.

The Burton research group is primarily interested in OrganoMetallic characterizations.

Simply, I am an eager undergraduate Chemistry student that hopes to utilize Chemaxon's products to further my education.

Carbohydrate Chemistry

virtual screening

I would like to present for my student new molecular formats. Additionally I use molconvert to generate a peptides batabases

FOR GOOD UNDERSTANDING AND PERFECT ASSUMINGS

I am using these tools for organising lecture notes from classes I am taking at the university level and writing papers for credit in these courses

Please give me software for eduation

I am intersted in visaulizing the drugs usins software and to test the ionization at different pH, to determine the Absorbtion ,distribtuin metabolism and excretion.

I would like to use the products in my research work focused on antimalarial compounds.

Molecular visualization as a tool for computational chemistry studies regarding the protein folding problem.

I carry out quantum chemistry and molecular dynamics calculations of free radicals in condensed media and need a suitable tool to visualize the processes and products. At present my intentions are to produce graphics for seminars and publications. I have not given any thought to web based presentation of results. I recognize that if I present web based results in the future I will need to enlarge the scope of this license. (Please note: while I was filling the registration form, I hit return while aiming for shift and the registration was submitted incomplete. I think the missing information appears on this application form.)

I intend to model molecular monolayers on crystalline silicon to determine bond lengths and aid in the way I present the material to other researchers. Teaching chemical processes to non-chemists requires good tools and visuals that this package provides.

Research in Macromolecular Crystallography

I would use this software for graduation and then for biomolecular research. (I hope ;P)

Study of gold nanoparticles in particular synthesis of ligands and electrochemical properties

INTRODUCTORY COURSES ON MOLECULAR BIOLOGY AND MOLECULAR EVOLUTION. ALSO MEDICAL HUMAN GENETICS. RESEARCH ON LEAD COMPOUNDS BASED ON QSAR.

We are installing an intern database of our chemical stocks using chemicalinventory.org software and it requiere chemaxon.

We need a chemical inventory software solution to manage all of our chemicals for the general and organic chemistry laboratory programs.

I would like to test the ability of the software for Database building. I DO understand I can not build an extended database in collaboration of other team, in case I find confortable with this software I will contact ChemAxon to enquire about the conditions to use the software for the building of a commercial database.

As a student in a drug design class, this program will be used for the topological analysis of compounds in determining QSAR for selected systems.

Estimate solubility, molar mass, MS fragmentation

• Evaluate Chemaxon more fully. • Make the contents of our structure database more easily available to campus users. Integrate the display capabilities of Marvin with our database searching. • Build Chemaxon’s functionality into our Assay Exploration System (Assay aggregation and query system). It should be independent of any structure database but use JChem by default. • Pre-generate descriptors for searching. Create plugin wrappers for descriptors not available through Chemaxon e.g. ALogS.

TEACHING BY INTERACTIVE CHEMISTRY

structural-function relation

we are doing medicinal chemistry and are currently investigating the utility of cyclic peptides as drug molecules. For these we calculate the 3D structures of the pepties and estimate their various physicochemical properties. One of these properties is the polar surface area. Using the package of this software we would be able to estimate correctly the 3D PSA. which is a very useful property for a molecule to have drug likeliness property.

I am a Chemistry/Pre-Pharmacy student. I will be using it for research to help enter the College of Pharmacy.

- Preparation of the lignads - Prediction of the chrateristics of the materials - Preparation of the receptors

We aim to calculate additional properties for a set of compounds which used as inhibitors of CAR-enzyme. Study is fully academic and we need to make principal component analysis to cluster the compounds.

for teaching purposes, it can be used to teach students of the molecular modeling course to manipolate and study the 3D structures of small organic molecules toghether with the 3D structures of proteins and other macromolecules. For research it can be used for creating good 3D publishing images and maybe other aspects that I can't now immagine since I don't know all the potentiality of the software.

I plan to start using ACE Organic for my organic I and II semester sequences and MarvinSketch is the main component of this tuorial system, so I wish to become very familar with this program. Also, I have an internet nursing majors class to put together and I wish to see how user friendly MarvinSketch might be for a non-majors class which currently does not have access to a drawing package.

For use in drawing structures and for practice with ACE organic and/or OWL

Classification of small molecules according to their scaffold.

In our laboratory are working on natural products of sponges from Canary Islands. Now, I'm writing my PhD Thesis so I have to draw a lot of molecules, in my introduction there are more than 140 molecules, from steroids to alkaloids. Moreover, the Calculator Plugins could be very useful in our research, especially those about Isomers and Conformation. In the references of my thesis ChemAxon will be cited, as well in any publication.

Testing new compounds,analyse their activity as a drug,teach student how to invent new compounds,hon to find out their structure. Current Project:- A new drug for HIV

For the teaching of physicochemical profiling of drug candidates and QSAR approaches For research, used as key entry point for measurements of physicochemical properties of new chemical entities

The tools would be used for various aspects in drug design and force field parametrization.Ranging from chemoinformatics to fragment based design of molecules. Various Marvin tools would be utilized at various levels in the research work.

We would like to estimate if protonation proceeds or not for the combination of metallocenedicarboxylic acid and bis-pyridyl compounds. For example, we would like to estimate if protons of ruthenocene-dicarboxylic acid transfers to pyridyl nitrogens of 4,4'-dipyridylpropane.

Organic Synthesis Asymmetric Synthesis Drug Discovery Quantum Caliculations

I am particularly interested in ChemAxon's structure to IUPAC name functionality. At Cambridge we are working on chemoinformatics software for virtual screening and visualizing structures. ChemAxon's structure to IUPAC software would be compared against our open source OPSIN software used in name to structure conversion.

I would like to examine the possibility of incorporating your tools during the current semester (and the forthcoming summer) for use in Honors Organic Chemistry next Fall

Research Triangle Institute Charter By its Charter, the Research Triangle Institute (RTI) was organized in 1958 by the Chairmen of the Boards of Trustees and the Presidents of the Consolidated University of North Carolina and Duke University as a non-stock, non-profit charitable, scientific and educational corporation to establish and operate, in close proximity to or in conjunction with research facilities of the Consolidated University of North Carolina and Duke University, additional facilities for research in the physical, biological, medical, mathematical, agricultural, economic and enginnering sciences, and thereby to promote the educational and scientific purposes of these two universities jointly; to encourage, foster, conduct and contract to conduct investigations and research in such sciences; and to publish or disseminate where appropriate information and data arising from such investigations and research. Thus, from its very beginning RTI was designed to work closely with its three founding institutions, the University of North Carolina at Chapel Hill, Duke University and North Carolina State University. RTI / University relationships extend from board governance to professional consulting agreements with faculty and medical center scientists, adjunct appointments for selected RTI senior staff members, library services and access to the extensive Research Triangle Park area computer resources. ChemAxon Implementation Aims The various ChemAxon applications will be used to create and manage cheminformatic databases for several NIH-grant-funded projects. The principal application will be to generate molecular descriptors to assess the \"druglikeness\" of synthetic targets. While at the Institute, postdoctoral researchers working on these projects will receive training on the use Instant JChem in their research.

Research

Medicinal Chemistry Research - particularly on the fragment-based design of compounds using STD-NMR and X-ray crystallography. We would like to maintain a database of compounds, associated with biological activites and potentially X-ray crystal structures.

I study volatile compounds of wine and their interaction with non volatile matrix and fining agents. I'm interesting in chemical properties of the compounds such as log P and volatility.

a

.

Aplication of molecular descriptors in artemisinin derivatives

Just to learn

Research on in silico drugdesigning

My main research interest is Raman spectroscopy and surface enhanced Raman spectroscopy. At present I am working on tautomeric molecules. This software will really help me to estimate the pKA value, the PROTONATION EFFECT of molecules, to estimate THE LOGP VALUE, MOLECULAR SURFACE AREa etc. I am using the gamess, gaussian, tinker software package and the outfiles of these software can be fed

I am a student taking organic chemistry lab and we are required to inclue drawn chemical structures in our submitted lab reports. I would like to use the program to accurately draw the structures for my lab reports.

To provide students with more access features and learning activities of 3D Chemical Structures in your applications package using for ACE-ORGANIC. To teach my students to take advantage of all the features in your Academic package Application. To help my students save time building molecular models by using your program.

Use chemaxon library to develop drug design

Strictly for computing structures for study purpose. I only want to create awareness of availability of software tools for evaluating physical and chemical properties of compounds.

Use as a tool for drawing non-natural amino acids to be used in the contruction of generic anti-infective peptides for academic research (see e.g. my JID article 2006)

demostration 3D structure of certern proteins.

Chemical database search and management Simple chemical structure manipulation Virtual screening Writing custom chemical informatics applications for in house use Computation of molecular properties like pKa, logP, etc. Depiction of chemical structures

Molecular Physical-Chemistry Molecular Spectroscopy Structural Analysis

Fabrication and characterization of organic thin-film transistors using newly developed organic semiconductors.

To include molecular structures in notes and presentations that will be used in lessons with the students - particularly A-Level.

Graphical representations and several calculations (especially pka values)

My research involves working with QSARs. The program will be used to convert mol files to smi files.

The Small Molecule Discovery Center has a compound database of around 200,000 compounds available for screening. We have been using Pipeline Pilot in order to standardize and search through our collection, but we are interested in using the ChemAxon tools in order to make searching through the database more simple for our chemists and to have a more robust standardization system than the one we have been using.

For research activities with postdoctoral and/or graduate students as well as own research for new algorithms in various areas of computational chemistry.

Computational chemistry: Conformational search Optimization Fitting parameters

i want to use for filtering the databases based on lipinski's rule

The software, will be used as part of the already developed software hk-means * *(J Chem Inf Model. 2005 Jul-Aug;45(4):807-15.). Additional use in other java projects is possible when the package seems to be usefull for the specific task within our group, but has to be evaluated by the individual group members when the need arises. hk-means will also be used in teaching where possible as part of courses about data clustering. If the packet components can be easily integraded into course project development, it will be used as a means to help our students to develop faster solutions for class assignments and allow them therefore to focus on the general theme of the task rather than waste time with trivial programming problems. If hk-means is used in courses, the package can/will be a part of the previousely named software.

We are using the ACE Organic software in undergraduate organic chemistry courses. I would like to students to be able to do conformational analysis on simple systems.

The study of molecules conformations helps us to understand some spectroscopic features, for example, multiplets in the 1H NMR spectra. The ChemAxon's software will be use in the generation of conformers for flexible organic molecules.

I'm a young teacher and just started working with students in all fields of chemistry especially organic chemistry.

I'm developing fragment-based screening methods against phosphatases. I'd like to explore ChemAxon toward the help design the libraries (using binning or similiarity searching).

Developing a database of our synthesised compounds together with binding data w.r.t to nucleic acid targets. Analysing database to see if any structure activity relationships can be found.

I am currently exploring research areas for my dissertation that would benefit from using substructure similarity searching. The focus of my research deals with gene expression and whole genome scan data, but looking at chemical structures (and substructures) could provide a nice addition to my work (though not directly something I want to do research in).

for use in organic chemistry 353 at the university of southern indiana. this software would be most useful in the furthering of one's academic studies.

My first implementation aim is the visualization of molecular properties (charge, etc) in class (especially for the better understanding of complex chemistry and compound-solvent-interactions). Additionally I plan to test other functions for use in advanced courses with students.

The software, will be used as part of the already developed software hk-means (J CHem Inf Model. 2005 Jul-Aug; 45(4) : 807-15.). Additional use in other java projects is possible when the package seems to be usefull for the specific task, but this has to be evaluated when the need arises.

Preparing chemical structures for teaching purposes (glucose, mannonse, xylose)

I am doing a study into the reaction rates of different amines with complex imidates as part of my PhD research. I would like to be able to use the software to estimate the pka\'s of some of the amines I am interested in, in order to observe any trends with the experimental data obtained.

Estimation of pKa values and standardization of metabolite structures for metabolomics and metabolic modeling purposes. No plans for inlcuding the products in publicly available tools.

Currently in our country students rarely use educational software. Our aim is to develop educational software and provide training among students to develop their computer based learning and research.

Teaching for molecular docking

Computational Chemistry e-Science Research

hytr

The Optical Radiology Lab develops compounds used for targeted imaging of molecular processes. We need a system to keep track of our compounds, their properties, and studies carried out with them. Ideally, the database would reside on our lab server (running Mac OS 10.4, may be moving to Linux soon) and would be accessible by all of the group members through a web browser for adding and querying compound properties. Access will be restricted to members of our group.

(1)Draw molecular structure. (2)Biochemical molecule(protein and DNA) visualisation. (3)Automatic Generation of 3D Molecular Structures. (4)Store the molecule structure in a library and can be find easyly. (5)Calculate the properties of the chemicals (like some amino acids).

thanks

We use this software to demonstrate the molecular dynamics studies of few small molecules to the students.

pKa values for sample preparation issues in method development for residue analysis As European Community Reference Laboratory we assist National Reference Laboratories in method development.

Radiopharmacy Coordination Chemistry

Our Laboratory specializes in the synthesis and use of heteroatom based ligands in coordination chemistry and catalysis.. All aspects are investigated, be they fundamental or applied. We are mainly known for our research in phosphorus chemistry, field where we have acquired an important international reputation. We study transition metal complexes with different approaches: ligands design, study of ligand-metal interface (coordination chemistry), organometallic synthesis, homegeneous catalysis applications and theoretical chemistry.

Courses of general organic chemistry. Presentation matrials.

I major in medicinal chenistry, especially in drug design and synthesis. I will used your software in my research work. I think it is very helpful.

enzyme engineering

Interested now in Instant J Chem no manage our laboratory products database. We will keep track there of our stocks, and try to keep everything organized with a barcode scanner.

Teaching Aims: molecular modeling seminars and lectures. Research Aims: computational chemistry and molecular modeling.

To investigate aspects of ADME properties, decomposition and fragmentation in relation to drug metabolism. To teach phD students relationship between compound structure, physchem parameters and ADME behaviour.

UC chemistry student

Course on Drug Design

yes

We try to use the MCS functionality to solve the graph edit distance problem.

I Like to use this software in a study.

I would like to use your poducts to build a chemical inventory system for my department.

chemometrics, qsar

We are studying Ligand.

I am teaching physical chemistry course

i am a student using this program to learn organic chemistry

I plan on studying green leaf volatilve compounds emitted from plants for my undergraduate thesis. I feel that the Marvin software will be invaluable to inform all aspects of chemical research.

Graduate research

Research in the area of amino acid transport and developing selective ligands as tools for biology research. The development of pharmacophores and conformational analysis is critical for this, as no x-ray is available for most of the proteins of interest.

Evaluating transition state energies in asymmetric catalysis project. Visualising likely transition state geometries and catalyst structures. General calculations for organic synthesis (elemental analysis, pKa, IUPAC name etc.)

Our most immediate use will be in evaluating a web-based structure drawing deployment for our Department. This will be open both to our researchers and our students.

I will use the software in course presentations to show the 3-dimensional nature of organic compounds. I will use the software also in research for calculating pKA's.

I am a young scientist recently appointed to the chemistry department of the university autonomous of barcelona. My main research theme is the study of protein-ligand interactions for drug design purposes. I'll use marvin in my day to day work for analysis ligand main chemical properties. I also plan to use marvin in order to add ligand based analysis to my own research, something that I presently lack (I have been formed to structure based drug design). On the teaching side, there is a lot of things I plan to do. In particular, I have been asked to generate different introductive master courses of medicinal chemistry for chemistry students. I think marvin fits perfectly my requirements.

Because of possibility of single molecule detection, surface-enhanced Raman scattering is attractive. However relation between plasmonic nanostructure as SERS substrate and adorbed molecles are not well understood. Therefore, molecule modeification for improvement to ehnace the SERS are of interests. Additionally, thank you for excellent information at ACS booth.

I would like to use this software for prediction of pKa values for fluorescent pH indicators for optical biosensors. pKa values plays important rule in selection of suitable indicator. pKa values are not available for all these compounds and their prediction will save money and time for experimental determination.

Exploring the possible uses as it applies to molecular modeling using existing crystal structures

teaching implimentation

Tool for science education.

Molecular modelling

computational chemistry

The tool is going to be used for teaching purposes in an organic chemistry lab course for undergraduate students. This includes drawing of graphic formulae in lab reports.

I am working in metal speciation in plant fluids such as xylem as phloem. I am also interested in the metabolomics of these fluids. I would use Marvin as a molecular viewer and also to make different types of calculations such as pKa etc.

to draw and view molecules in word and powerpoint

Organic synthesis of non-natural amino acids

I'll be using this software to draw molecules for my organic chemistry class.

USING FOR COLLECTION VARIOUS DRUG STRUCTURES

Data and structure visualization

Generation of 2-methoxyestradiol conformers in order to test docking on alpha and beta tubulin dimers as well as calmodulin (folded and unfolded). Will aid in the elucidation of the mechanism of action in cell growth inhibition on cancerous and non-tumourigenic cell lines. (MCF-7 and MCF-12A)

I visited the booth in Chicago ACS meeting and interesed in use the softwares for predicting properties of new compounds and new reaction in our group.

Small molecule inhibitors of Mycobacterium tuberculosis, a medicinal chemistry approach which may be complimented by ChemAxon's logP and Lipinski calculations. I would also like to introduce thise tools to other staff and faculty at ND.

to teach organic chemistry with database searching and molecular modeling stdies brieafly.

chemical database analyses, selection of the database

Trying to introduce the subject 'cheminformatics' to our B.Pharm students as selective and as a core subject in our new program, B.Pharmaceutical chemistry. I am interested in research related to drug design, especially in breast cancer research field

I teach a Principles of Medicinal Chemistry course involving how physical chemical properties of organic functional groups influence ADMET. We discuss logP, logD, pKa etc. I will use these programs during lecture. For research we are developing analogs of the natural amino acids for incorporation into peptide hormone/neurotransmitters. We will use the programs for calculating physical chemical properties of our analogs for comparison to the natural amino acids. We wish to modify pKa and logP/logD of the peptides we are studying.

Ribonucleotide reductase as an anti microbial drug target. Project involves compound screening.

I do virtual screening using molecular docking. I would like to have tools for evaluating/visualizing compounds stored in SDF files

I am mainly interested in using the Marvin tools and plugins for use on Linux. These tools are far superior to any others I have found and I would like to take advantage of the more advanced features which require a license. The main use of these tools would be to produce presentation quality images of organic molecules.

Moleculare modeling

The function of the program that will be used will be the pKa predictor tool. This will enable me to generate pKa values for organic compounds that I am working with and hence compare and discuss them. With successfully obtaining the license and being able to use the pKa predictor, I will reference the program in the PhD thesis.

Use in Biochemistry 1 (CH339K). May add functionality to website as well as using in demonstrations and display.

QSAR/QSPR, dock

The software will be used as a teaching and research aid for our postgraduate students in the Division of Medicinal Chemistry & Structural Biology. Specifically, ChemAxon software will assist students in learning and implementing chemoinformatics methods.

I am doing QSAR modeling based on experimental data and try to improve the prediction accuracy of those modles.

I teach high school chemistry and chemistry of foods. Because the chemistry of foods class involves drawing many organic molecules, I am currently evaluating software that allows me to easily draw these molecules on the handouts I provide my students.

-Compound discovery -Inhibitor design -ADMET prediction -prediction of parameters for compound optimization -view and edit structural files -descriptor calculations -metabolizing information for later in vivo experiments -fragmentation for mass spectrometry detection -2D-to-3D conversion for docking -Pharmacophore tools for screening -database tools for SAR studies -...

I want to use marvin to calculate charges and other properties of small molecules

Environmental chemistry

Downloading for use as part of a graduate class that involves examining small molecules interactions with proteins. May eventually use to examine possible interaction with synthesized compounds.

I am interested in using your software to manage my library of plant metabolites used for screening fungi for toxicity.

Structural studies of biomolecules

I hope to use Marvin for pKa and LogP calculations of my novel compounds synthesised as part of my PhD research project.

My research project is on Electronic and Structural Studies of the Role of Pyranopterin Dithiolate Ligand on the Enzymatic Catalysis of Molybdenum Containing Sulfite Oxidase (SO). We propose to determine how the pyranopterin dithiolene controls electron transfer reactivity and the modulation of redox potentials in new model systems for the pyranopterin molybdenum enzymes. This is proposed to occur via static or dynamic distortions about the dithiolene fold angle and/or via the redox non-innocence of the pyranopterin dithiolene ligand. The distortion varies with the occupation of the d orbital that is in the equatorial plane. We will explore whether pyranopterin ring opening might occur during the course of enzymatic catalysis in pyranopterin molybdenum enzymes. Ring opening of the pyranopterin can be thought of as a two-electron redox process on the ligand, and therefore should significantly pertub the electron structure of the metal site. The determination of dithiolene, dithione and dithiete resonance forms of the bound cofactor ligand to the overall electronic structure of the site will be a major goal of the proposed studies. The contributions of these ligand resonance forms may stabilize specific oxidation states of the enzymes during the course of enzymatic catalysis. In order to accomplish this research I need to calculate some molecular properties such as dihedral angles, bond length, charge distribution, orbital electronegativities etc which could be calculated using CALCULATOR plugin offered by chemAxon.

The title of research is The Functionalization of The Substituted Acetilenphosphonates. The aim is to develop a synthetic method of new phosphororganic compounds, wich have a potential biological activity and may be used for formation of different heterocycle systems.

modeling binaphthyls

electron density visualization

Studying distribution of herbicides in soil

Teaching for the postgraduate course Molecular Recognition. Research: Development of synthetic receptors based on rational design and combinatorial chemistry.

I will use in the Bioinformatics course. (teaching) In the research area we use for molecular modeling and to prepare the ligands for docking studies wiht proteins and DNA.

For teaching the students in Drawing, optimizing the chemical structures and calculating the properties of the molecules.

Emory University is a member of the Molecular Libraries Screening Centers Network (MLSCN), an NIH initiative intent upon annotating biological data to ~500,000 compounds against several biological uses through the use of virtual screening. The MLSCN is also using synthetic chemistry to generate novel biological probes to better understand the biological function of certain pathways with therapeutic possibilities. All of the data gathered from these syntheic and screening experiments are loaded into PubChem, which is freely availiable to the public. At Emory, our operational informatics group is interested in comparing the JChem Cartridge to our current Cambridge Soft database for publishing data into PubChem. Our discovery informatics group is currently running a variety of virtual screens and is interested in the enrichment levels that might be obtained through ChemAxon's Screen and to analyze HTS data using JKlustor and Fragmenter.

We are working in the area of chemoinformatics of locally available medicinal plants.

Evaluation of tool set to support synthetic efforts

Computational chemistry projects

The software will be used to identifying ligands which will improve quality of crystallographic data collected on structural genomics targets. We have found that co-crystallization experiments can improve resolution or provide stability in unresolved loop regions of proteins. We anticipate that the software will allow us to identify chemicals with desired properties.

The main research topic is the study of polymorphism in pharmaceutical solids. Teaching computational modelling tools and aplications.

Teaching

learning basic principles of drug design

I am teaching general chemistry and analytical chemistry and I would like to use the latest in technology to help my students understand chemical concepts.

Determene properties (e.g. pka) for organic compounds.

Teaching Bioinformatics

I am working on doped polymeres for bio compatible neuronal implants. For writing my Diploma thesis I need to do some chemical research. For visualizing, calculating and simulating bondings electrostatic interaction or topology I would like to use MarvinSketch. Especially the opportunity to use the open java interface is a great advantage and might be useful for my work. As this work is still in progress there are no publication at the moment.

I wish to use the software to look at the physiochemical properties of drug and solvent molecules to investigate solvent effects on drug permeation through human skin. Examples of the sort of information used will be log P but also thesurface area of molecules, the molecular size and their ability to hydrogen bond. This will be used to form hypotheses of which solvents to include in formulations to enhance the permeation of certain types of drug molecules across human skin. This will be correltated with experimental results which will hopefully published in peer reviewed journals.

I teach the chemistry labs and i need this software to help me in preparing presentations for my classes.

I intend to use Marvin Beans to create chemical structures in Linux environment. Also plugins estimating pKa and LogP for molecules may be of use.

I hope than I can use your programm for research with hair dyes.

We are conducting diploma course in bioinformatics, in which the software will be used for teaching and in diploma projects.

Teaching organic and organometallic chemistry

Our aim is to give clear idea about chemistry tools and its application and how can we work the available tools .

I need jchem to store molecular structure and compute molecular descriptors for qsar studies.

researc in modification polimer. especially modified PE grafted with maleat anhidride.

Chemical Data mining ,Chemoinformatics, Semantic web technologies.

...

The software will be used mainly for comparisons of protein binding sites and small molecules. In particular the software \'Fragmenter\' will be used to divide a small library of chemicals into fragments.

The main purpose is to calculate the physicochemical properties of drug molecules to be used in modeling and simulations of in vitro liver cells.

Evalulation of Marvin tools in the development of software for photochemical reaction of volatile organic compound (VOC's).

To perform conformational analysis on small molecules and odorants

We would initially like to evaluate JChem and Marvin as (a) standalone tools for molecular modelling and (b) tool-kits for integration of molecular structure and visualisation into web-based applications We intend to then add these tools to the curriculum we offer for bioinformatics software tools development.

I'd like to explore correlations between the QSAR of molecular interactions and the signals produced by capacitive, polymer coated arrays for vapor sensing.

Teaching Organic Chemistry, Stereochemistry, Advanced Organic Chemistry, Bioorganic Chemistry.

We are interested in screening ChemBridge small molecule libraries against kinase MAPKs. We would like to use your software for converting 2D sdf file to 3D structures, visualization and sharing with our colleagues on the epxerimental side.

Molecular structure determination by Nulcear Magnetic Resonance Spectroscopy

Structure elucidation using NMR spectrscopy

I'll use marvin sketch for pictures which will be included in report about a specific theme..!

My research group is interested in structure-based drug design. We use X-ray models of protein targets to guide a search for protein ligands. My students are working on a number of enzyme targets in their research projects.

teaching the concepts of metabolism and drug design concepts in conjunction with the advanced software available

I am currently studying organic chemistry as a hobby. I needed to get some basic knowledge of it in order to pursue my main interest; cell biology. And then i fell completely in love with it. Your program is simply the best out there. There is really no alternative. So therefore I humbly ask for a free licence in order to use all the functionality of this excellent program. Thanks for your consideration. Robert Blomstereng

I would like to use ChemAxon software for exploratory research with a medium-sized set of biologically active compounds, some of which I am testing in my animal models (metabolism / aging / oncology). I plan to create a small relational schema in mySQL that would support compound similarity queries. I will likely have custom analytical processes set up as scripts calling the database. I will also use the standardization / cleanup utilities, and probably clustering to explore the library. I will also maintain a local copy of the complete PubChem dataset.

for teaching

The physical chemistry courses for the chemistry, biology and pharmacy students are given in our institute. The program will be used for the demonstration as well as an application tool. our research is focused on thermodynamics of bimolecular interactions; including proteins, peptides, lipids and others. This program will offer us a priceless help in our work.

Our topics are: molecular biology, biochemistry, secondary meabolites, mtabolic pathways, focus is on plants, Arabidopsis, maize, cereales. Implementation: enzyme structures, comparison of structures, visulization of pathways and chemicl reactions for lectures and for publications.

The purpose is show charge distribution over chemical structures

Software is to be used for prediction of pKa-values and LogD for various analytes of interest in my research.

Navigation system (browsing, retriving, archiving) of spectral data (NMR mostly, IR and MS), recorded at lab.

Using the software for three dimensional configuration of drugs in the pharmaceutical industry and new drug design

In my PhD dissertation. To calculate logP, logD, pKa etc. for different molecules.

I am working with biodegradation of tannins and related molecules

* teaching in physicochemical properties of the drugs or active compounds * research in correlation of the physicochemical properties of the pharmaceutical compounds with their transport across biological membrane (intestinal ephitelium or skin etc)

www

protein visualization and partial charge analysis

Study of the optics and vision of extant artrhopods

We are currently evaluating many software packages for preparation of undergraduate labs in Pharmaceutical/Medicinal chemistry. The department also has many postgraduate students working in the field of QSAR and were interested in evaluating Marvin tools in order to build our in-house tools for research. We would be glad if you gave us this opportunity in using your reputable software package. Thanks and best regards, Ahmed

For a project of the subject Computed Assisted Drug Discovery.

Molecular structure, intra and inter molecular interaction, supra molecular chemistry and Protein chemistry. Research towards PhD. and training MS students.

teaching molecular structures for cell and molecular biology class for the Ist year of study in medicine

We at lab do molecular simulation and virtual screening. Marvin space will be used to view the outcome and also to perform task such as log-P calculations.

The focus of the research is to develop small molecules with the abilities to target specific biological macromolecules and achieve desired therpaeutic effects. An importanat aspect of this research is to develop compounds with desired formulatabilities and bioavailabilities. The software will assist us in predicting lipohilicities and water solubilities of the compounds.

We are trying to identify fragments that might increase the activity in some of our assays. We tried couple of other programs for fragment generation and we want to try out your product too.

Ligand Based Virtual Screening for hERG potassium channels activators

bioinformatics analysis

Please, I would like to request an academic license for the latest versions of J_Chem; marvinbeans windows; and instantjchem for windows. It is used for teachinga nd research Thank you in advance

I'm studying Chemistry and I'm using this program to work on my specil grade work.

Cosmetic products technology. New raw material for cosmetic formulators

I\'m a student in pharmacy, so I will mainly use the software to help me with my studies

absortion of co2 in nanotubes, i make simulation

Main aims: 1/ to show students pictorically the ways molecules interact 2/ to provide them methods to characterize numerically physical properties of molecules 3/ to give them ways to recognize phisical properties affect activity

I am using the software to model dendrimers both in teaching and my research.

I am interested in calculating refractivity of different moelcules to obtain the refractive index via Lorenz -Lorenz

Organic synthesis.

The physicochemical properties of amino acid residues (and other species) involved in enzyme reaction mechanisms, in order to gain a better understanding of how enzymes work witha view to validating and predicting mechanism.

Research aim to get logP values for potential drugs

- molecular modelling; - docking; - homology; - pharmacophore models; - virtual screening.

describing the metabolic pathway

Our research focuses on SBDD and LBDD for targets from Tropical neglected diseases Leishmaniasis, Chagas', and Sleeping sickness. Chemaxon' softwares are employed to compound collection generation and management,physical chemistry properties prediction and clustering.

We are handling the denovo designs of plant growth hormones.

Pharmacogenomic screens in yeast.

Research into drugs against neurodegenerative diseases.

i use NMR, FT-IR and all spectroscopic analysis

Visualisation of compounds structure

The software is currently used in a high school environment for drawing structures for lessons and handouts, and studying molecular architecture and nomenclature. I would like to extend this to some of the other functions, e.g. isoelectric point.

I am a second year graduate student working on the development of compounds to treat CNS Human African Sleeping Sickness. The Marvin software will be used mainly to calculate the physical properties of the compounds that are good candidates for the treatment of this disease.

I would like to perform complete confornational analysis of previtamin D and it's E-isomer, tachysterol. At least in gas-phase. I did not find yet if it's possible to do it in solven, using your software. But for the beginning I need all the conformations within 3 kcal/mol.

Basically I am doing research in the field of Medicinal Chemistry. At present I am engaged in the Drug Designing of Anti Cancer Drugs, so I need this software. With this package I will calculate logP, logD, Partition Coefficient, PSA etc. AS I have no money to purchase any software, so I am trying your free version. Thanks

Dear ,Alxa I\'m a Assistant professor and a old user,I had used this software to research the properties of anti-drugs in recent years.It\'s very perfect and get more useful results.now I\'m studing the relationship between the drugs structure and toxicity. I konw the software could be used to research it,so if i could I want to use it free again. Thanks very much and Happy new year! dousheng-zhang 06-01--2010

Structures and interactions of protein and ligand complexes.

chemical drawing and 3D optimization

I am currently taking organic chemistry I at Clemson University, and am evaluating the tool to complete inclass assignments.

Research on the application of ionic liquids in liquid-liquid extraction from aqueous media

pestcine

Protein molecular visualization, crystallography of nuclear hormone receptors.

I am a student who still in Senior High School. Now, I am joining Chemistry Training Olympiade. I think ChemAxon can help me to understand more about Chemistry with all downloads allowed.

For Computational Chemistry and Molecular simulation courses offered for senior and master students.

Teaching Module: in italian "Esercitazioni di Chimica Farmaceutica e Tossicologica" translation in english "Practices of Pharmaceutical Chemistry and Toxicology" an introduction to medicinal chemistry in the School of Pharmacy of University of Catania (Italy).

I'm a B.sc student for Chemistry in the mentioned instetued. I have came across your software and would have a use for it in the neer by future.

teaching software

would like to ensure that students are informed regarding use of such software tools

I plan on using the software as a curriculum evaluation tool and proficiency yardstick and feel it would be invaluable in planning more cohesive course outlines than we are presently able to do. Being an integrated package it would allow a more complete front-to-back overall approach than we are currently able to manage. After an admittedly too short a \"test\" I further think it allows in depth analysis unavailable with any tools we currently have at our disposal, and will increase the overall proficiency of both students and tutors.

To provide an opportunity for less privileged students to understand chemistry using the latest technologies. To provide an intutive interface fo learning chemical structures.

The programs will be used for visualisation and generation of descriptors for medicinal molecules in the course of generating QSAR models for predicting bioactivity and ADME-properties

I would like to use the software package to produce chemical drawings for use in my classroom presentations, as well as on tests, quizzes, and assignments. It will be used for first year High School Chemsitry, and AP Chemistry.

I want to generate a fragment database using this software for de novo drug design.

I would like to use this in an intro chem class over the summer. If it works out, we would work it into a main sequence course and be able to provide more details

I'm employed in the Ensoltek Co., Ltd in the Republic of Korea. We received the project of chemical DB construction (non commercial website) from Korean Bioinformation Center (KOBIC) in Korea Research Institute of Bioscience and Biotechnology (KRIBB). https://www.kribb.re.kr/eng/index.asp http://www.kobic.re.kr/kobic.en/index.php KRIBB is the only goverment research institute dedicated to biotechnology research. We are going to use your JChem and Marvin for constructing the chemical DB.

teaching pharmaceutical chemistry and computational chemistry - use this software for pKa and LogP predictions during laboratory exercises and for teaching the basics of molecular design

I will use this software to demonstrate how differences between photosensitizers affects cellular targeting to visiting undergraduate students conducting research in our laboratory.

For understanding the structure activity relationship of cephalosporins and photosensitizers used in anti-microbial photodynamic therapy.

I want to use it for drawing the chemical structures or the calculation of its pKa. The pKa is an very important chemical property for me to develop some methods so I should to predict it the time I choose the reagent. And I really want to use this software to calculate the strength of the bond or the radius of the molecular. These information will help me design me experiments.

ChemAxon tools will be used for drug discovery research. This will include drawing chemical compound structures, storing structures in databases, and querying structures.

Used for teaching an Introduction to Organic Chemistry and Biochemistry course.

Molecular modelling of MMP inhibitors in the active site

Polymer research. Some teaching/demonstrations.

Drug discovery

For anti-malaria compound design.

Teaching for molecular modelling, such as 3D-molecule build-up.

peptide molecular dynamics simulations.

We will be using the software (esp. calculation of pKa profiles) to aid in the development of a purification method of dyes from plant extracts

I´d like to use the software for calculation mainly of log P and pKa values to correlate the obtained results with another program entries and especially with experimental data as the part of QSAR studies.

Medicinal Chemistry courses

The study of antimutagenic compounds in salted vegetables

I major in cadd and biomolecular simulation.

We would like here in Albania to have a program that will facilitate are work in research because we don't have funds to by laboratory equipments. We will use the programe for the prediction of the decomposition to fragments, enumerating via reaction,3D structure visualization,structure property prediction and calculation,

My main fields of research are computer-aided drug design and computational chemistry, including docking, screening and molecular dynamics simulations. Teaching subjects are related to these themes as well as protein structure and energetics. The implementation aims are to use Marvin beans in command line for students, as well as demonstration of Instant JChem and JChem for Excel.

calculation of the pKa value of the charged amino acids in a group of oligopeptides need to be done

i am a teacher of organic chemistry, when i give lectures about reaction mechanisms, i think some of the characters of the molecules will help student to understand it!

I teach at the biochemistry laboratory in the food science department at the faculty of agriculture. I am looking for new methods to improve lecturing, and one way to do so is to use computer software in designing chemical formulas and molecules to be used in my presentations.

Generating pharmacophoric fingerprints to determine whether they can be used to develop interpretation software for surface mass spectrometry. Possible use in displaying chemical structure on the research group website.

The software will be used for teaching and research purposes. The topics that will be taught using this software will include : 1. Coordination chemistry, 2. calculation of clogP and clogD values and their relevance in medicinal chemistry. 3. calculation of physical properties. 4. Molecular dynamics.

(not sure about teaching/research, as our case is none of them) We require a tool to calculate the chemical structure of a given compound at a given pH value. In particular, to bring the compounds we use in our reactions database (Rhea - http://www.ebi.ac.uk/rhea) to pH 7.4. So far, they have been normalized to their neutral form, with some exceptions. This will make our database more compatible to other resources. The use we envisage of Marvin calculator plugin(s) is one-shot, to make a global data transformation, and not for incorporation into any public web services.

as a researcher, i need some software for structures, equations and sketches.

This software will be evaluated for use in ongoing drug discovery projects at the CDD. In particular we are interested in the scaffold clustering tools that may be applicable to classifying large numbers of ligands that score highly in either virtual screening or similarity searches.

drug discovery - design research

well i am just a student now so the primary use will be molucule analasis, though i plan on doign some reserch with a professor here concerning organomatalic compounds and there reactants.

The tools will be used for collating analysing and for visualising the medicinal compounds as a part my phd research project.I am working in the area of bioinformatics and chemoinformatics.

We develop new stationary phases for chromatography. We need a software package that will allow us to calculate pKa values as well as logP and logD. Our aim is to develop a liquid chromatography phase that will mimic the shake-flask method of obtaining logP values.

I am currently developing an experimental chemistry application which utilizes graph comparison algorithms for checking correctness of molecules in lab groups of about 30 students. The elemental analysis aspect of your software is very powerful and both teachers and students could benefit from such tools. Also the iupac naming system could be of use for students. In addition I am interested in using some of the new features the Standardizer and the 2D and 3D cleaning capabilities.

I am learning about the structure .so I am interesting with the soft.

We are designing databases of glutathione analogues as ihbibitors for plasmodium falciparum glutathione-s-transferase. For the easy of monitoring and exploring the designed database by synthetic chemists we would like to have this Excel attachement from ChemAxon. If there are other Academic free softwares provided by ChemAxon please let us know. regards

organic chemistry

I intend to employ the software to develop research. The software will be employed in the first step of our research in order to determine all the conformers of a certain compound.

Allow the student to draw and manipulate structure, and run basic calculations on their molecules. The software will initially be used by upper level undergraduate students.

I research expert system for predicting toxicity. I need some different softwares for my research. Therefore, I want to have a trial version of this software. I look forward your reply.

Organic Chemistry, mostly heterocyclic chemistry.

I am teaching Analytical Chemistry, Chromatography and Mass Spectrometry. I need your software for better chemistry calculations with my students.

Research similarities

teaching is good

Conductive polymer synthesis

To obtain a good medicine, I am retrieving various data bases though I want to make the thin film.

Calculating logD and pKa values

TACE a TNF-alpha converting enzyme a member of MMP family is new target for rheumatoid arthritis. present TACE inhibitors lack selectivity with other MMP`s. chemaxon will be used to find out structural difference between TACE and other MMPs. there by drugs with selective action can be designed

teaching: use it as versatile visualization tool

I just want to use your software to draw the structures for my PhD thesis.

i need these softweres to get aid to my work

gcms applications

steroid chemistry and antibiotics

i need softwares to teach chemistry

Software will be usded in the process of doing computer-assisted drug design.

Clustering, Reduction of redundance in structural diversity

Calculating descriptors and making QSAR models

Generation and analysis of large molecule databases.

Small molecule analysis support for mass spectrometry

I'm working on the molecular structure of natural organic matter in the ocean. The software helps to depict and develop possible structures.

I need the software for my researches in school.(Organic Chemistry)

organic synthesis, evalutaion of products from different route of synthesis

drug design

One major goal of our introductory labs is to get students thinking about biological molecules as real entities with comprehensible properties. By presenting Marvin-generated images, I hope to communicate these ideas in concrete, memorable fashion.

I will be using these tools to help with my chemistry classes, and research projects.

thsi software wll be shown it students who will attend in silico drug design programm in our institute.

We need a chemical software for teaching students which are making their diplomas in our institute, writing parers and research reports.

Organic Chemistry students will use the software for modeling experiments. Students will work both on the bench and the computer to solve unknowns.

Molecular Dynamics simulations of hydrogen transfer processes in enzymes

optimisation of small haloacids

I have already generated a 160.000-structure database of ligands by means of LeapFrog/Sybyl and I need to predict some pharmacokinetics properties. I think some of these molecules are drug-like as antivirals.

Had gotten a licenses for this software last year. While rebuidling a new image for our 2008 fall semester I noticed that the licenses will expire on 9-1-2008. I will note that I did download and install the newer versions of the software that are available on the chemaxon website. This software is used for teaching students in our bio chem departments. Please let me know the new license information. Thank you Ryan Vega

I study Medicinal Chemistry

Structure based drug discovery to calculate the chemical parameters of the small molecules. Especially used for discussion of the inteaction between the ligands and receptors.

Currently evaluating a number of Chemistry visualization programs for implementation in course taught and research conducted.

Our research and teaching areas are chemical crystalography and biochemistry. We are currently working on the structure, biological function and activity of protein isolated from mexican plants. We also carry out drug design studies of some important natural products involved in the treatment of diabetes and rheumatoide artritis.

Hidrogeno como vector energético de las energías renovables

The software will be used solely for research purpose for analyzing the pharmacophores of various drugs.

I am investigating charge fitting methods, file format conversion and capability of the software and its possible use within our molecular modeling projects.

Structure-based drug design

I am looking for new inhibitors of the Thymidylate synthase ThyX, a new therapeutic target recently validated by WHO for tuberculosis therapy, using screening of "natural compounds".

for explaining 1UPAC nomenclature,stereochemistry and basis of molecular modelling

analytical chemistry

Analysis of 3D files of compound libraries.

only to learn chemical properties of molecules

Sketcher, substructure and similarity research. IUPAC generation 3D coordinate computation

We investigate natural compounds as neuraminidase inhibitor of H5N1 influenca virus. We will use your software to investigate the substances ability for ligand binding to neuraminidase

-teaching of students and graduate students from medical, chemical and nutrional science studies within our accademic hospital laboratory for diagnosis and research of nutrional and metabolic disease as well as within regular lessons of respective university curricula -research in the area of Metabolomics - LC-MS based analysis of metabolite concentrations in various body fluids (blood, urine, saliva, liquor...), multivariate statistical analysis, idenfication of unknown molecules, implementation and curation of databases of metabolites and methods

I want to use this software to sketch structures for my students and to show them 3d structures with charges.

Teaching to graduate medical and nursing students

studying the structure and function of G-protein couple receptor and their lignads

The Chemaxon package is suppose to implement in a part of my project work related to fragment based drug design.

I want to learn this soft for my study

polymer science

molecular modelling, coordination chemistry

Biochemistry

Currently my work involves the geometry optimization of several natural products and the prediction of their in vivo activity based on thermodynamical parameters and distribution. We’re also studying some new antibiotics for some specific medicinal applications. All this requires huge amounts of molecules to be processed rapidly and choosing just a few to work on. The present approach (run all calculations for all molecules), albeit fast at the semi-empirical level, is, from my point of view, useless with the preliminary results I got using the online plugins at ChemAxon. The results I got with those plugins are essentially the same I got with the calculations (for example, in a list of 10 000 polyphenols, the “do it all” strategy selected about 250 compounds to go on, and the plugins got those 250 plus an extra one. On the side, I also do some computational work for other groups, typically people requiring fast results, and there I’d be thrilled to give them the Marvin immediate results and tell them “here they are, if you want the same results in the usual way just give me two or three weeks”.

molecular modeling and visualization

clustering of small molecules inhibiting enzyme activity

data transfer between databases and SD-files, visualization of 3D struct files and handling, visualization of X-ray data from structure determination, calculation of logP, electronic properties. taeching in small groups on BA level on a frequent base, as needed.

Prediction of physicochemical properties of some corticosteroids

Electroanalysis, electrochemical sensors

I am working on bioanalytical methods development of drugs containg antihyper tensive agents that includes ezymatic hydrolysis, structural modification, 3D structural analysis , binding capabilities

data minig research for chemistry

i am a student

Virtual screening of compound databases and low to medium throughput screening of compound libraries for phosphatase inhibitors. JChem will be used for curating databases (e.g. determining proper protonation states of ionizable groups), logP calculations, QSAR, pharmacophore screening, and similarity searches of previously identified hits.

we studied the CYP style of drugs. and i need to get the descriptors of these compunds.

Seeking to identify small molecules that inhibit viral entry into host cells. We will use the package to calculate pKa values of identified compounds.

Organic synthesis and chemistry of natural compounds.

virtual screening, docking, methodology development

QSAR descriptors and Molecular Modeling studies. Project(Thesis): QSAR study of clerodane diterpenes and their evaluation as potential inhibitors to the p53-MDM2 interaction.

We are a crystallography lab that study protein glycosylation and I\'d like to use the software to model the glycans that we study.

Cheminformatics project on new approaches to virtual screening. Project covers the quest for new drugs relying on many approaches, including computer-based virtual screening and docking. Over the past fifteen years, and in parallel with the exponential increase in the number of available high-resolution protein structures, many screening and docking methods and programs of use in the drug discovery process have emerged. The project aims to understand the similarities and differences of different methods as well as their capabilities and limitations.

Development of small-molecule inhibitors to be used as probes for investigation of signal transduction pathways in cells.

Having been using chem suites on PC for six years, i\'m looking for a suite on Mac OsX - intel base PC. In our school we are working not only in classroom, but also with on line lessons for workers, and a graphic suite is really needed when teaching on-line chemistry.

descriptor calculation

prediction of drugs used to block ion channel and structrue of ion channels

Use this kind of software for reasearch in areas such as Organic Chemistry , Physic-Chemistry and Biochemistry

Use to instruct myself further in how estimated chemical properties effect affinity and potency of compounds in pharmacological assays. My aim is to examine estimated pKa\'s of various opioids and assess any observed trends in values associated with pharmacological observed effects.

The software will be mainly used for the undergraduate & postgraduate drug design practicals in Medicinal Chemistry. We feel the software will be useful for calculating molecular dicriptors , conformational studies, receptor docking studies etc in our rational drug design exercises.

I am designing novol antimicrobial agents to treat Pseudomonas aeruginosa biofilm related infections.

Chemoinformatic modeling of enzyme inhibition

Solvation of organik nonpolar compounds on nonpolar solvent

Several scientists from the University of Montréal, the University of Sherbrooke and McGill University have decided to join their efforts and expertise in addressing the allosteric regulation of G-protein coupled receptors (GPCR). The project presently funded by a CIHR team grant is investigating the basic mechanisms of GPCR regulation, developing functional assays, and performing high throughput chemical synthesis and screens to identify and validate potential leads for therapeutic areas such as inflammation, invasion and infection. We are currently interested in SAR and in silico modeling/docking and virtual screening; we would use your software to help us in preparing a curated chemical database for in silico docking from databases of different sources, search for analogs of different hits obtained from the in silico docking or HTS platform and help us with SAR.

I work in analytical chemistry. I was looking for a good software able to calculate LogP and pKa. I will use Marvin for both teaching (in partical works) and research.

The software will be used to obtain logP and logD values for compounds in order to perform a QSAR analysis

postdoctoral research, organic synthesis, organic electronic devices

molecular modelling, dynamics calculations of variable linked to molecules,creation of database and use thereof and every other thing i can do with Chemaxon to make publication and help my institute

learning chemistry

sub atomic particle in atamic

I use to do exercise.

possible activity corrolated to the pKa of ligands for the nicotinic acid receptor (wild type and mutated).

I am beginning to use the internet to aid in communicating with my students. I want students to be able to include chemical structures in documents and web pages for assignments in my courses. To do this, I need an online chemical editor. I found Marvin via Google and am very impressed with it. The ability to estimate pKa values will enable me to add a new online exercise in my course where students can draw a molecule, estimate its pKa value(s) and then draw changes to its structure and see how the pKa estimates change. I look forward to exploring other features in Marvins and using them to enhance my student\'s experience in chemistry. The vast majority of my students are biology majors and a visual chemistry drawing program will give them an added ability to explore chemical structure with their eyes. Most are visual learners and this JAVA applet will be a great help to all my students.

Courses: Geochemistry- water pollution Processes and Mechanisms. Research: Pharmaceutical contaminants within the aquatic environments using HPLC-MS/MS and SPE/LLE methods.

My current research interests cover two distinct areas of Medicinal Chemistry. One area of research is Docking and Virtual screening for the drug discovery. Here, I use Trypanothione reductase (TR) such as a target for lead drug discovery programs. Where, I use a virtual library of compounds and docking software and aplications. One application like Instant-JChem could be a great help, in order to create and administrate in a better way our database. In this regard, the ChemAxon’s Reactor implemented on JChem for Excel could be a excelent tools for to extend our search space on the virtual library generation. Currently, I work in a proyect of title "Rational design of selective inhibitors of Trypanothione Reductase: beta-carboline as lead structures". A second area of interest is Quantitative structure–activity relationships (QSAR) and quantitative structure–property relationships (QSPR), using various statistical and mathematical tools. Here I use compounds with known biological and environmental activity, and molecular descriptors in order to establishing predictive models.

Molecular dynamics calculations of the conformations of alkylarenes as influencing their infrared and nmr spectra

St. Mary\'s is a teacher training college. I am interested in showing student teachers the range of I.T. resources which can be used to enhance lessons. Also to allow lecturers to enhance their presentations to BEd classes.

Investigating the synthesis and design of fluorescence based sensors. Software will be used to obtain physical data for these molecules, e.g. pka, speciation, and etc.

JChem will be used in a reasearch software system using evolutionary programming techniques aiming to the automatic detection of optimal ligands for protein docking. AutoDock will also be used. At present this is a brand new activity, in the context of a master theisis (Informatics Engineering).

I want to teach mi students row tu now chemistry in a advanced level

Draw structures and create databases

Will be installed on my computer for evaluation. If useful I will apply for licence to install in a student computer laboratory for teaching purposes

to produce the structure and to study the visual model and streochemistry

I believe, that your software is perfectly applicable to show the students main aspects of medicinal chemistry and the employment of chemoinformatics. For instance with the pKa- and logP-plug-in. Students could experiment with the effect of structural variation on these values, which are important for drug devolpment. Also the pharmacophore related applications are interesting for students to get a better insight into medicinal chemistry.

trying to find pKa of M7, the major metabolite of Saquinavir for study of saquinavir metabolism

To teach undergraduates and graduates of chemistry. The implementation aims of this study are 1. to teach students about drawing and searching chemical structures. 2. If possible, use in molecular properties calculations. 3. Giving assignments and providing technical training all the chemaxon softwares with which the open access importance is realized.

The main objective of teaching is to develop thinking power of students.To achieve this & to make teaching effective,teacher uses different methods of teaching. The good method of teaching is seminar & projects &for this softwares like chemaxon help the teacher to far extent. Many difficult subjects can be made easy with the use of such a software. This enhances students basic understanding of the subject & also develops students interest in particular subject. This way teachers can make the classroom teaching interesting & meaningful. In particular,organic chemistry includes mechanisms,name reactions,spectroscopy,stereochemistry,acidity-basicity,aromaticity,molecular dynamics,historical background, 3D geometry,bond making & breaking processes,functional group conversion. Now we think that,if we use this software it will be more effective for our students from undergraduate to postgraduate for their syllabus & project work.

Design of polymers and phosphorescent materials. Drawing of structures for publications

The Tools should be used from the students to predict and see how pKa-values change, see the different conformations and chargedistribution of an molecule. They althoug shold learn to \"play\" with the 3D model of a molecule.

Want to do clustering and find representatives from each cluster using ChemAxon. This is for virtual screening.

To enhance high throughput virtual screening efficency, the modules of ChemAxon will be used to calculate som properties of the small compounds to filter out the un-drug-like molecules, then the screen module will be a good hits enricher for large-scale database. Our group has been licensed to access pipeline pilot and Knime, on which JChem and Marvin are suitable to integrated as workflows to perform above manipulation.

Doing my PhD in chemistry

I am working on organic chemistry

Draw Structure for paper, calculate 3D surface

The information provided from the programs offered in this site would be a wonderful tool to use for my Masters thesis in Chemistry. using these programs for pharmaceutical and biochemical research, I intend to pursue the effects of certain chemical structures in terms of metabolic pathways. hopefully these programs would offer a description or lead to information on a chemical\'s effects towards metabolic activity and biochemical reactions.

I intend to use the MarvinSketch and MarvinView programs in handling small-scale QSAR datasets of novel in-house synthetised compounds with potential antitumor and antibacterial activity.

Teacing class of Biochemistry and research for biochemical compounds.

I need it for the metabolomics research. Specially the small metabolite and hydrocarbons.

Development of NMR methods of molecular structure determination Determination of the 3D structure of organic molecules

We will be using MarvinSpace in our Organic Chemistry lab program for students to draw and manipulate molecules. For example, we are doing a lab exercise in olfaction where students catagorize the smell of molecules based on size and polarity.

We are trying to convert the structure of a drug that we have been studying from 2D to a 3D format. We wish to model where this drug blocks the potassium channel that we study.

Calculations of pka and visualization in the preparation of molecules used in molecular docking experiments.

Our research group are interested in bioinformatic research. We are subscripted to the Havana university. Our investigations are close related with virtual screening, and informatics application of this area.

Medicinal Chemistry classes for Pharm.D. students. Update: I have used this software through the ChemIDPlus Advanced interface for the past two years to help students understand pKa, log P, log D, and microspecies of various drugs. I would like to renew the license for another two years.

_Calculation of pKa and others phisical and chemical proprierties of some potential ligands such as benzothiazoles, sulfonic and disulfonic aromatic compounds, azo dyes, etc. _Orientation of undergraduate and graduate students.

Use features of the software to study hERGCPDB toxicity and carcinogens.

I will be using this software for my PhD thesis, which involves the usage of different chemicals as postitvely or negatively charged molecules. The software will be mainly used to make sketches of the chemicals I am using in order to copy them in my thesis, as well as finding the isolelectric point of those chemicals.

Solutions Chemistry: correlation between structure and pKa or log P Quantum Chemistry Introduction: application of molecular dynamics, etc on the prevision of macroscopic proprietes, etc. General Chemistry: structure design

Chemical informatics for the compounds, chemical Database access,

I am interested in using ChemAxon to calculate pKa, logP, and logD values for some small molecules and use them as input in our models to predict intracellular accumulation of small molecules.

EARTH is a non-profit international university where I teach Chemistry/Biochemistry to undergrad students of agronomical/environmental sciences from more than twenty countries -mainly from Latin America and the Caribbean, but also from Africa. Your software package will be very useful for the visualization of structures which will be conducive to a better understanding of the chemical/biochemical processes discussed in class.

Research will involve using the Topological feature to investigate molecular flexibility with respect to crystal packing.

The primary focus of my research lab is the design and synthesis of unique molecular entities that can be used to more fully understand complex biological problems. We approach this goal from two distinct pathways: (1) synthesis and systematic modification of known drugs or biological probes; (2) synthesis of libraries related to lead compounds in order to develop SAR. I believe that the suite of products offered by ChemAxon will allow us to better organize and evaluate the data that we generate, and help to focus our efforts on asking the \'right\' chemical questions.

We would like to use JChem Toolkit for different research implementations for example to Study Cation Pi Interactions where we need to analyse the aromaticiy of the residues and ligands in different prospective. Current work can be done only with JChem Toolkit and the work may result in a Online Server as well as few publications. We are also planing to use to Toolkit to study Protein-Ligand Interactions and to develope a Tool for Post Docking Interaction Analysis for Pose Selection.

I will calculate logP, pKa, 2D and 3D surface area values of known and unknown drugs, used in pharmacotherapy.

teacher in superior school in italy

Implementation in undergraduate chemistry and biochemistry courses. Students would use the software to draw structures and to incorporate images into papers and lab reports.

For use in Chemistry Core Curriculum courses - Chemistry of Crime Scene Investigation and Molecular Architecture. Both course use molecular modeling as a module. Students need to draw and visualize chemical structures.

We use the software to show undergraduate students molecules. Since we are in the physics department, it is an easy way to explain chemical symbols and how they relate to structure.

We are developing a platinum-based anticancer drug with diverse amine ligands. So, we need to expect or find out pKa values of the amines easily.

For bioinformatics course to PhD students, We may or may not use it in research, depending on its capabilities.

it is assigned to students as a study tool

Organic chemistry

Software used for drug designing project work for the students of biochemistry and biotechnology department for their M.Sc and M.Phil courses.

Needed for my class

Manipulation of molecular data for research purpose.

creazione di un database di molecole organiche

The product will mainly be used for structure guided drug discovery work. My group is working on targets related to cancer, tuberculosis and cardiovascular diseases. The work is collaborative in nature. My own lab is working on cancer, while tuberculosis and cardiovascular work will be in collaboration with my colleagues at the institute.

We are developing an open access educational-academic drug discovery process for developing world diseases. We call it \"Distributed Drug Discovery\" (D3). We have demonstrated that through D3 students in Russia, Poland, Spain and the US can make potential drug molecules as an integral part of their education. A critical component of D3 is generating open access virtual libraries based on the simple chemistry these students can carry out with inexpensive equipment. The virtual libraries will then be analyzed with developing world disease computational models and the selected set of candidate molecules synthesized by our distributed network of students.

I teach a biomaterials course in the Faculty of Dentistry and I frequently present and discuss structure-property relationships. Access to the software is quite useful in my research.

I am a student and need this program suite for academic purposes.

1. Chemical databases: (i) similarity and (ii) substructure searching, (iii) clustering, (iv) filtering 2. Ligand-Based and Structure-Based Virtual Screening 3. Post-HTS analysis 4. Molecular Modeling 5. Molecular Descriptors implementation: (i) 2D, in particular fingerprints, and (ii) 3D 6. (Quantitative) Structure-Activity Relationships

I am research assistant and I want to use that sotware in a research project. I intent to design a system that takes a equation and give the traditional name of the molecule. That\'s why I need a licence.

Insilico drug design

Intend to use cxcalc to generate multiple conformations for small drug like molecules.

Analysis of small molecule HTS hits as they develop towards leads. Predominantly to use clustering of hits against library for SAR analysis.

Drawing of chemical structures for presentations and posters. Topic: Organic Synthesis of natural products isolated from tropical lianas.

I will be using the tools to teach chemistry to highschool students. I will use the tools in the classroom to encourage the use of chemistry in everyday life. I will use the tools to lead the students in exploration in the lab and inplementation out of the lab. I will use the tools to further the use of chemistry technology in and out of the school. I hope to encourage the interest of chemistry for all of my students.

To calculate pKa values and many other molecular descriptors for a collection of compounds. These descriptors will be used to analyze relationships between molecular structure and compound subcellular localization site.

We are developing an open access educational-academic drug discovery process for developing world diseases. We call it \"Distributed Drug Discovery\" (D3). We have demonstrated that through D3 students in Russia, Poland, Spain and the US can make potential drug molecules as an integral part of their education. A critical component of D3 is generating open access virtual libraries based on the simple chemistry these students can carry out with inexpensive equipment. The virtual libraries will then be analyzed with developing world disease computational models and the selected set of candidate molecules synthesized by our distributed network of students.

Marvin will be used as my primary chemical drawing program on my MacBook. It will be used to generate recitation presentations, problem sets, and quizzes, as well as being used to introduce students to chemical structures in general.

Recognition in Supramolecular Chemistry

combinatorial small molecule and peptides libraries design for virtual screening against cancer related biological macromolecules.

For use in teaching structural chemistry to high school students.

Researching as an Organic Chemistry student.

Classroom teaching aide

Presently i am involved in teaching my students Physical Chemistry and Biophysics along with Medicinal CHemistry aspects and Drug design. I would like to see how far i can use these tools for better understanding of the computational methodologies.

Organic Chemistry 255

Computation and Chemistry

Alz non profit

I will be demonstrating in undergraduate labs and supervising undergraduate students. I expect to use the software to introduce students to the concepts of chemical bonding, pKa prediction etc.

Used to generate data files for synthetic chemistry reactions. Chemical library enumeration.

The mission of the University of Kansas Center of Excellence in Chemical Methodologies & Library Development (KU CMLD) is to design and synthesize libraries that: * utilize new principles of scaffold design (and especially the incorporation of multiple scaffold cores into a single library) * are likely to have pharmacological activity based on sound drug design principles, and * are likely to have drug-like characteristics.

Scientific presentations on Linux computers

Research for residues of veterinary drugs and metabolites of them. Chromatographic and sample cleun-up methods are developed. Knowing the characteristics of these compounds gives the possibility of more efficient developement. Next to this the software will be used for personal education during my Masters.

I\'m going to use the software for study porposes and specifally polarity of molecules in three dimentional shapes

I use ACE for student practice exercises in Organic Chemistry. I have tried to use some features of ACE and have been denied access and want to be able to use all features. Thanks for you help

Calculation of structural properties, e.g. deprotonation state etc. and conformation of molecules in different environmental conditions.

generating data base and searching through, calculation of conformers, drawing and editing structures

I am engaged in a program to target antioxidants to mitochondria. In this work, we synthesize targeted antioxidants and test their effectiveness.

Teach undergraduate students performing research to use modeling to accelerate research in synthetic methods and host-guest heme model compounds. Integrate into existing computational chemistry research for structure & geometry optimization and free energy binding for ion-porphyrin model systems.

Study for small molcule-protein interactions.

My area of interest is a homogeneous catalysis and chemical technology.

Used for laboratory reports

Preliminary studies testing the chemical components of medicinal substances.

I am a student who is currently enrolled in organic chemistry, and I would like to try this product simply because I find it more useful than your competitors (e.g. chemsketch).

I am registering for this software on behalf of our Institution. I will be responisible for the maintenance of the license. The Senior IT officer who will be mantaining the technical aspects of the installation is: Christian DeMarco Senior IT Officer INSTITUTE FOR MOLECULAR BIOSCIENCE University of Queensland 4072 AUSTRALIA Phone: +61-7-3346 2233 Fax: +61-7-3346 2101 Email: c.demarco@imb.uq.edu.au At this time I am principally interested in the use of molecular descriptors such as LogP, LogD, TPSA etc as part of my teaching of the Molecular Diversity component of a lecture course I contribute to. I am of course also interested in using the same molecular descriptors in my research, principally to predict cellular uptake and other pharmacokinetic parameters e.g. \"druglikeness\"

We use it to estimate physical propertiy of a new compoud.

We are running Bioinformatics course. and planning to start Cheminformatics course

We are evaluating the use of chemicalinventory.org software for use in our stockroom. It interfaces with chemaxon It will be available to our student workers, staff, and faculty.

Plan to use ChemAxon tools and calculators as a resource in MEDCHEM 635, a special topics course for Drug Design. In particular I will be giving lectures on the strategies and tactics of Lead Discovery and SAR analysis, where the calculated properties of compounds will be higlighted. Enumeration/fragmentation and fragment analysis may also be incoporated if possible. For research, an investigation of the chemical properties of known drugs deconstructed by therepeutic area and/or gene family is planned.

The Chemaxon data will be used primarily for teaching. When teaching pharmacology to my students (my primary role at the Univeristy), information about structures is important to present, as well as chemical information such as partitioning and pKa. In my research (pharmacokinetics) I will need information about structures from time to time (eg, molecular weight, partitioning, pKa, and ionization) for development of analytical (HPLC) assays.

Property calculation of carbohydrate conjugates.

Compound registration for Academic Drug Discovery.

The research aims to explore structural basis of protein-inhibitor interaction by using our in-house database. The software would be useful to our understanding of small molecular inhibitors.

I wan\'t just to test abilites of ChemAxon product

We would like to manage our data on small molecules and use it for the design of virtual libraries.

personal student use

Teaching: I would like to shift students from ball and stick models to their computers to enable them to appreciate steric and electronic arguments of reactivity based on molecular conformation. Research: Right now I would like to evaluate your package that calculates solvent accessible surface area. In general I will like to amplify my suit of molecular programs/ utilities.

I am studying the allelopathy.

I am a PhD student in the department of Bioinformatics in the Fraunhfoer Institue for Algorithms and Scientific Computing SCAI. The SCAI Institute organizes practical courses for students together with Bonn-Aachen International Center for Information Technology B-IT, in the Life-Science-Informatics Program of the B-IT Institute. I will use these tools for demonstrations to the students.

small chemical library generation and screening

I am currently a student at brandon university. Because of my chemistry minor, i am needing the full use of your software in order for me to be able to compete lab reports with the upmost professionalism and simplicity. No other software package that i have used provides me with the tools that i need. Thank you ChemAxon.

I would like to use Chemaxon tools for preparing a ligand database which will be screened virtually against a cell surface antigen. Potentially identified binders will be used for cell separation purposes.

mitosis

We use Marvin to graphically view and send data with our organic chemistry teacher. We have learned on this program, and use ACE Organic, which also uses this software. I\'m not sure if this is the licensing you had in mind, but Marvin is asking for a product key for several features that, while not required for class, would help me to have, primarily so I can see structures more clearly.

visulization of 2D/3D structure, compound database management, structural similarity search

drawing and exploring structure of chemicals, visualization and exploring of biological macromolecules.

Organic chemistry of the PharmacyDegree and Postgraduate Pharmacy Studies

Working with large combinatorial library synthesis using peptoids on DNA.

require to find reactivity of some chemicals

I am developing a course on medicinal chemistry to be taught at Spelman University. We are evaluating this software to be used as part of the course.

Mainly I am going to use the applets for the Chemical Inventory software to list all chemicals in stock and the places where to find them.

the students\' ability to predict properties from the structures they draw is limited. I think the Marvin add-ins will help

We do small-molecule screening, primarily for inhibitors of human transport proteins. In these projects we need to visualize ligand structures, analyze substructure fragments, predict pharmacophoric features etc.

Coal related

For better technique of teaching & For clear understanding of concepts of physics , it must be used

drftgy

We teach quantum chemistry and the students will use the software to store their results and make them available to others.

To write lab reports.

ACE Organic

I\'m a student much interest in programs of chemistry, because they are very useful in my graduation (pharmacy and biochemistry).

I am an undergraduate biochemistry student involved in current university research. My chemistry education and research focuses on biochemistry, but my education in general covers a wide range of other chemistry topics. My research area is in the biochemistry of gastrointestinal stem cells and involves the study nucleic acids and various poorly understood proteins and their functions. Your tools would be useful in expanding my knowledge of the functions of such molecules related to my research. In addition, your tools would be also useful applied to my more general chemistry educatinal needs.

Will be using standardizer to remove counter ions from sdf files. This is necessary to import the structures into our screening database.

I want to use the program for showing true formular and structure of molecules to the students. Besides it is a good tool to name organic molecules.

display structures, eletronegativity, polarity, show properties, show reactions between molecules, determine reactive points o molecules, and much more.

Various keywords of about my research topic are as follows: QSAR analysis, SAR analysis, Conformational analysis, calculation of various descriptor,tautomers,

Design of inhibitors of Microtubule dynamic instability.

doing my homework

PHD student, use this software for the new chemical products investigations.

I'm working in a software development team (called GIPSE) of the Life Science Department of the CEA (fundamental research in the biology area) and we develop softwares for researchers in biology. We develop an information system called PhenoScreen for the team of Lafanéchère Laurence, who is registered at Chemaxon. Phenoscreen uses, for the compounds representation, some chemaxon's products.

conformations analysis

It well help aid in teaching organic chemistry to introductory college students.

benchmarking for small molecules database

Used to draw molecular fomulas for classroom presentation Models will not be placed on web site

Studying some inhibitors (herbicides) for a plant enzyme. Looking at the structures of the inhibitors and how they interact with the enzyme. To design better inhibitors by understanding the interactions at the site of inhibition.

Analysis of small molecules (chemolibrery) for docking studies.

We would like to use the react/synthesize tools and associated reactivity/selectivity plugins to create a freely downloadable reaction database. The reaction database will only include reactions between molecules in publicly available compounds that also produce publicly available compounds.

chemaxon tools will be used for drug design and computational chemistry practical sessions to draw active molecules, compute molecular properties and retrieve them in a bank of random molecules via the use of computational chemistry procedures

I am organic chemist working on modified nucleosides. Warsaw University has subscribtion for Reaxys database. Because I am working in Linux fedora OS I have some problems with java environment which does not work properly (ChemAxon MarvinSketch, applet did not initialized although the newest version of JRE is installed). I hope that Marvin will help me with this problem.

Implementation of computational aspects of computer software for use in AP Chemistry and AP mathematics courses. Instruction of students in the use of software for computational chemistry.

I use Chemaxon\'s Reactor software to generate virtual library of compounds for docking studies.

research

Extension of laboratory work to private computer for study throughout coursework for class, Evolution of Protein Structure.

I wish to make use of your MarvinSketch package and associated plugins for the editing and presentation of compounds in my upcoming lab reports and academic projects as part of my masters degree.

Physical Chemistry for first year pharmacy students

We need the software package for demonstration to our postgraduate students in medicinal chemistry. Specifically, the software is needed for drug design and discovery projects and courses.

This is a molecular biology research lab at UC Berkeley. We are interested in using your software to augment our molecular visualization abilities. We are happy to cite you in all publications where your software is used. This is our first application for a license.

Wish to use the calculation packages.

so far so good

My work is concerned specifically with Chemical genetic discovery in plants, and other eukaryotes like Saccharomyces. I use commercially available chemical libraries for high throughput screening for compounds that can be used to induce novel phenotypes and eventually be used to elucidate biololgical pathways. I handle a considerable amount of compound information in spreadsheets and require advanced software for sdf handling, clustering, database storage, hit tracking, lead development, and chemical drawing. Thank you for your support, I will update you with information as soon as I use your program to generate or manage data for publication.

solubility and dissociation calculations

My PhD thesis revolves around a novel small molecule inhibitor and it\'s interaction with a protein. I will use the software to provide me with as much chemical information as possible about this small molecule.

Chemoinformatics/Bioinformatics

student

for the teaching of molecular modeling and computational chemistry at M.Sc. lavel and for our Ph.D. student.

Teaching regarding DRUG DESIGN AND DRUG INTERACTION

The software will be usefull for measuring and drawing several different organic molecules. It will help to schedule models of molecular layers and by doing so, help to understand AFM images better.

Study ligand-protein interactions.

I teach basics of quantum chemistry and fundamentals of molecular spectroscopies and advanced courses in vibrational spectroscopies and their application. I would like to use your software in my teaching practice either to improve my lecture notes or to give a possibility to my student to use the in their projects. My main interest in research covers nearly all areas of vibrational spectroscopy, but the main one is the structure of metal carboxylates, which led to me to the metal organic frameworks.

To teach organic chemistry and research isomerism, polarity, etc...

The avian influenza virus (subtype H5N1) is currently becoming the world\'s largest pandemic threat due to the high lethality, in birds and increasingly humans, and virulence of its endemic presence, its increasingly large host reservoir, and its significant ongoing mutations. The two surface glycoproteins, hemagglutinin (HA) and neuraminidase (NA) of influenza A virus, play an important role in the interactions with cellular receptors containing terminal N-acetylneuraminic acid (Neu5Ac, or NANA) moieties, aka, sialic acids. The approved anti-influenza drugs, oseltamivir and zanamivir, inhibit H5N1 activity by targeting the NA active site. However, research has shown that antigenic drift may result in viral resistance to the abundant presence of existing NA inhibitors through the retention of Neu5Ac moieties by complex glycan near HA receptor binding site; and antigenic shift could give rise to new virulent subtypes of the flu virus. Thus, it is crucial to design novel HA- and NA-targeted inhibitors, which can be used in combination for optimal prophylaxis and treatment. The Relaxed Complex (RC) scheme and Molecular Dynamics (MD) simulations have been carried out on the two target proteins in the hope of capturing key protein dynamics information and accounting for receptor flexibility. Research is under way to take advantage of novel loop flexibilities and changing cavity shapes adjacent to NA active site to discover novel NA inhibitors that may work in a way similar to the HIV integrase inhibitor, raltegravir, inspired by the RC/MD simulation procedures. Further investigations involve HTS virtual screening (VS) and hit optimization of the VS results through QSAR type statistical analysis in conjunction with ChemAxon suite and diverse ligand libraries.

Using primarily to draw chemical structures.

Investigate the P-N Bonding Model in Metal Complexes My project is to understand the P-N bonding structure with the following structure;Any metal complexes with a PN ligand on it; the PN ligand must have 2 identical substituents on phosphorous and 1 substituent on nitrogen. In the early paper, they suggested that the bonding between P and N involved using the d-orbital.1 However, it had been rejected recently. They suggested that there are negative hyperconjucation between the lone pair electrons on the nitrogen and the P-X anti-bonding orbital.2 My project involved retrieving X-ray crystallography data from Cambridge Crystallographic Database (CCDC). The P-N bond lengths are compared with P-X bond length, N-X bond length and other factor. In order to rationalize the bonding property of the ligand, different substituents on P and N will also be looked at. References: 1. H. R. Allcock, Chem. Rev., 1972, 72, 315 2. A. B. Chaplin, J. A. Harrison, P. J. Dyson, Inorg. Chem., 2005, 44, 8407; H. Sun, J. Am. Chem. oc., 1997, 119, 3611

We are currently synthesizing a number of compounds for several collaborators and would like to keep track of our compounds as well as any data that is obtained by our collaborators for any of the compounds. We would also like to be able to calculate logP\'s and pKa\'s, etc., when needed. Any publications that come out of this work will reference ChemAxon.

I\'m using it for classwork in my different pharmacy classes. The program is 4 years long.

virtual screening for drug discovery

evaluation period for: - modelling in chemistry (Licence to master) - molecular models buiding - 2D to 3D converter - structural optimization - conformational search for the moment, no sofware implementation is envisaged.

To teach undergraduate student for example about pKa-values of different compounds and that different gropus in a molecule could have different pKa-values and the implementation thereof in analytical chemistry applications.

Assistance in developing analytical methods for residues of veterinarian drugs

structure elucidation, phytochemistry of herbal drugs

Research into modelling blood brain permeability of drugs

I was teaching bioinformatics.

This application will be for business purposes to generate a quality project

I joined the Chemistry and Biochemistry department at San Francisco State University this fall and am teaching all the General Chemistry lectures in addition to a lab course. Next semester my teaching duties will be expanded and will include course resource development for the department. I am looking for an easy to use mac-based program for drawing structures and showing them in various configurations (ball and stick, wire and 3D for example). I plan to use this for the following applications (1) structure drawing to add to my powerpoint lectures (2) structure drawing to add to my course website more importantly (3) use this as a tool in class to help students visualize molecules in 3D and understand how basic principles (such as VSEPR and hybridization) can be used to predict basic shapes. In my current courses, which comprise about 300 students total, the students invariably get stumped when they have to begin thinking about 3D structures. I would like to have some tools to use to help them with what has traditionally been a big stumbling block for them. We have some new equipment at SFSU to create 3D movies as a visualization tool. I\'m not certain if any of the ChemAxon products are able to be tweaked in order to produce the input I\'d need for programs such as GeoWall, but this is another thing I\'d use it for if it does have that capability.

The software should be used to teach students in organic chemistry, mainly concerning 3d molecular modelling

The software will be used for teaching molecular modeling, QSAR and chemoinformatics.

Molecular database mining of (GPCR) ligand databases.

I intend to use Marvin to help me to evalvuate and characterise \'hit\' obtained from my virtual screening experiments and also in their lead optimisation.

I use MarvinSketch to draw drug structures and view them in 3D. The software is useful for studying stereochemistry and conformational analysis.

I\'m presently working on Machine Learning approaches in Bioinformatics. I require it basically for the calculation of properties.

Biochemical, Proteom

I intend to use the tool to assist me in development of pharmacotherapeutic aspects of our research pertaining to prodromal markers for neurological and psychiatric disorders.

The aim of my teaching is to better teach students Organic Chemistry On-Line.

I\'m currently designing a course (Technology in Science Education) in the School of Education, and am evaluating various software packages to see if they would be useful either: to high school teachers of physical science; for designing pre-made materials the same set of teachers may use.

I IMPLEMENTED RESEARCH TO USE THIS CHEMISTRY SOFTWARE FOR TEACH IN CHEMISTRY ABOUT ISOMERISM, ORGANIC CHEMISTRY PROPERTIES.

I teach a Master Degree level course on drug discovery, focusing on the use of informatics tools. I want to use Marvin in this class to illustrate principles of chemistry and cheminformatics, and am interested to also encourage students to explore Marvin. I will only be using the software on a MacBook computer for teaching purposes. I do not plan to make any website implementations of the software.

For new products, we determinate experimentally, by capillary electrophoresis, their pKa. We like to compare with theorical data the experimental values.

Teaching Computer Chemistry. Using the Marvin software because it is compatible with various platforms (Windows, Mac, Linux etc.). Using it in our computer pools and for the students at home and on their notebooks.

Intended for use in development of QSAR descriptors for ligand-based drug design, and JChem for Excel tool for compound library curation.

The tools will be used to build QSAR models based on high throughput screening against yeast strains. These models will be used to identify other molecules to be screened, and to try and explain the mode of action of the compounds.

Current research is focussed on mechanistic organic photochemistry, including photoinduced electron transfer processes and the self-assembly of natural pigments.

Cheminformatics

we are going to teach graduate students the application of computation chemistry in functional food area. Meanwhile, we have two projects on disclosing the mechanism of phytoestrogens\' binding to human estrogen receptors. We need use softwaresprovided by Chemaxon.

I am a student of Yizeng Liang. Alex Allardyce will give a cheminformatics seminar series to be held at our university locations next year,so I need a licence

Molecular modelling, self-assembly

chemistry

Studient

I actually am a student at St. John\'s university and i need the program for my organic chem class. we have mandatory quizzes on the ACE organic website. I need the program to display all the isomer conformations for certain questions.

I would like to use it for adding Hydrogen, 3D,2D cleanup, stereo, images etc for the molecules.

IN AU-KBC RESEARCH CENTRE WE ARE TRYING TO UTILIZE ALL THE APPLICATIONS OF YOUR TOOLS

Our research falls within the scope of molecular modeling. We are involved in several research projects, that encompass: - validation of molecular targets - assignment of functions to proteins - lead compound discovery - homology modeling In these projects we use virtual screening techniques, QSAR, docking and bioinformatics. We do no have any contracts or collaborations with commercial companies.

I am research assistant and studying computational chemistry so ı want to use your program

I am lecturing amongst others the general chemistry course and am responsible for the organic chemistry lab courses during the first two years of study. I would like to use the package to render 3D molecules look at pKa values, plot electron densities and so on. I am using linux and your software is the ONLY package that I know of that offers all thiese functionalities.

Since we are working on structural biology. In a first site the software attracts us to explore. We want to use the software for modeling small molecules and calculations for understanding their properties.

Current research covers the development of collaborative visualization systems with applications to chemistry. Many of our systems are java-based and we would like to extend them further. The use of chemaxon tools is at its beginning.

Some of my research has been moving towards computational organic chemistry, and I being a theoretical chemist, will use this marvin to better communicate with organic chemists and to perform tasks like conformers search.

to draw structures for reports

Polymer nanocomposites refer to a broad range of composite materials. Due to unprecedented improvement observed in properties of nanocomposites, research interest in this area is growing exponentially. In designing better nano-composites with tailored properties some of the major challenges include understanding the structure-property relationships, interaction and integrity of the two components at the interface and the role of nanofillers in enhancing the properties of the composite. In our work, we utilize atomistic simulations to address these issues and develop structure-property relationships for an amorphous aromatic piezoelectric polyimide substituted with nitrile dipole and its carbon nanotube based nanocomposites. We aim at developing a better understanding of the physics of polyimide-nanotube interfacial interactions and use it for designing nanocomposites for advanced applications, through ab-initio quantum chemistry, molecular mechanics and molecular dynamics calculation. All the MD level of work is primarily done through LAMMPS. However for presentation purposes, a visualization tool is required for molecules, the structure evolution. Also it is nice to have a software with visulazation capabilities to run charge calculations, Molecular dynamics, polarizibility calculation on small scale in personal computer to assess different parameters to be used in large scale simulation in LAMMPS. (http://lammps.sandia.gov/)

The provided software will be used to teach organic/medicinal chemistry courses to the undergraduate students in chemistry of our College.

Our gruop trying to explain the mechanism of the of the voltage-gated sodium channel blockers.We found that these drugs can be divide at least two large group by their effect to the channel gating kinetics.We executed electrophysiological experiments on 3 different pH, and want to calculate the logD, pKa, isoelectric point of these drugs, to explain the changed effect on different pH.

I would like to construct a website for high school children, to explore some structures to aid them with their study. My father is a high-school teacher in the UK and it would be in-conjunction with him and not affiliated to UPenn. I am not sure if this is the correct license application for this purpose. Many thanks

I am a student use ace organic for homework and wanted to use some of the features for in class assignments

polymer

Main topics: physico-chemical characterization by Small Angle Scattering of Soft Condensed Matter. Main application of ChemAxon: determine molecular volumes and protonation.

Construction of linkers between nucleotide and amino acids

I plan to use Marvin for pKa calculations and structural modeling as part of our anti-parasitic drug development research program.

I\'ll use the software to built a datatbase of our extracted naturals products from cold water

Chemical molecule building and visualization, molecular geometries and hybridization visualizations, polarity, etc. Intended for student use and graphical manipulation of molecules.

Biochemical research on poly(ADP-ribosyl)ation is performed during a 3-year PhD project. The software will be used to draw sketches for personal clarification mainly. So far, no publications are planned using the software.

Use for A2 Chemistry

Molecular modeling, partition coefficients, polarizability

I will use this tool to do a case study on drug design and discovery class. I am going to design a small molecule inhibitor binding to the receptor tyrosine kinase c-Met. So I\'ll use this tool to display the 3D structure of my inhibitor and show its chemical characteristics.

We would like to see how useful this software would be for teaching students to draw structure for their lab reports and we would like to use this for drawing our own structures for research purposes.

For teaching of Secondary 3 students - lesson package.

A\'Level Chemistry teaching and BTEC Diploma Chemistry teaching.

1) Teaching medicinal chemistry an introductory course. 2) Medicinal chemistry research: The design of novel bioactive compounds. Apart from the development of synthetic routes to the desired compounds, we also incorporate physico-chemical properties to aid optimising the compounds as well as in explaining QSAR studies

The research mainly involves generation of viritual chemical database and library analyses, using molconvert and cxcalc. For the teaching, mview and related plugins will be mainly used for demonstrations in the class room.

Plan to use when helping with organic chemistry tutoring.

Use for teacher

I would like to evaluate these products. I will describe any uses after a full evaluation. Thanks!

Our group is an interdisciplinary unit which invents, synthesizes, characterizes, formulates and tries to promote therapeutic systems based on synthetic polymers which are biofunctional, biocompatible, degradable, and sometimes bioassimilable. We would like to have more physico chemical informations about the chemical products we have working with.

Work on halophilic bacteria, osmoregulation, synthesis and transport of compatible solutes. Biotech. application of halophilic bacteria and compatible solutes. ChemAxon Software will be used for publication (in preparation) to draw pathway of compatible solute degradation. No third parties involved; no publically accessible online implementation planned. For further details on research please see: Kunte, Osmoregulation in Bacteria: Compatible Solute Accumulation and Osmosensing, 2006, Environmental Chemistry, 3:94-99

i am studying chemistry, i need this powerful software to help my study. please give my liscence.

research on drug molecular properties and extrapolation of physiochemical properties of different molecular configuration

Attempting to install the ChemicalInventory package from SourceForge. My group needs inventory software with structural search features.

I need a package for drawing molecules, including organic molecules, to be used with Chemistry exams.

Virtual screening of potential ligands of HSP90 and CA proteins.

I would like to possibly have the full use of this software to aid in developing more of a visual presentation to my class which is currently lacking. Hopefully by introducing software such as this, I can stimulate interest into chemistry and the implementation of computers to aid in molecular modeling and calculations.

I am a student and i am trying to learn Marvinsketch after which i could also explain it to my classmates.

I am trying to bring a different light on chemistry to my students. It is often hard to imagine and to understand stereoisomery and molecule structures, so I think that Marvin is the best program to make them like chemistry even more.

Use JChem to aid understanding primarily in organic chemistry and conduct research in Spring 2008.

To look at 3 dimensional structures of water-soluble monomers and to anticipate if water molecules can fit into molecular cavities

I want to calculating the descriptors of molecules for QSAR research. I intend to invoke the GenerateMD via Java language.

Teaching: mentoring graduate students and postdocs in modern drug discovery techniques; introduction of virtual techniques in drug design (med chem course, currently in development) Research: virtual library generation, filtering on properties, prioritization of compounds for med chem synthesis (properties, also with third-party software, like OpenEye).

we try to create a new compounds have good beta blocking activity especially after the separation of beta2 receptor 3D structure

Use of MarvinSketch in teaching as tool to draw 2D structures and calculate chemical properties and IUPAC names of molecules; use of the pKa Plugin to predict acidity of organic acids in my researches

Coordination chemistry : study of complexes formed by tetraazamacrocycles with lanthanides ions (luminescence, potentiometry, EXAFS...)

I\'m calculating molecular structures and properties by using QM method. And I want to find the global mimimum by using conformations plugin.

Coordination chemistry of tetraazamacrocycles with Gd, Tb and Eu

Sketching, drawing and viewing structures and evaluating their properties, etc. using calculator plugins. The aim is to get a preliminary evaluation of the molecules under study for our biosensing work.

To me used for computational research into the self assembly of discotic liquid crystals.

will be used to help with my degree course

i would like to use this product for researching in my university

Senior and IB Chemistry programs

We are currently focused in two principal areas: Matrix metalloproteinase inhibitors and selective strogen modulators. We would like to store the compounds we have and also the compounds we are getting from synthetic processes.

We study the mechanistic aspects of environmental chemical reactions

I am currently using Marvin as part of the ACE and I want to utilize it for most of my drawing needs plus other capablities like conformation and isomers search. I am also a computational chemist and I want to evalaute these plugins to see how they can help in a conformational analysis.

The software is meant to be used as an aid in not-for-profit type of research. I am currently using it for visualisation purposes and I would like to be able to explore the chemaxon tools for processing molecular datasets.

I am teach chemistry, I want use it to draw structure of molecule.

Generating virtual chemical libraries and further screening of those molecules using Structure based and Pharmacophore based models

natural products and medicinal chemistry

molecular design, screening

for teaching new undergraduate from various university who having training

Biochemistry molecule structure and synthesis

to draw scheme for the newly synthesized compounds

NMR investigation of small heterocycles and bicyclic compound Dynamic NMR Computer and Internet Technology Programs for automatic collect and processing of NMR spectra Spectral databases

Teaching in Nutrition Science and Pharmacology Research on the effects of bio-active lipids on metabolic syndrome

Our research program aims to study the chemical and physical behaviors of photolyzed organic molecules. Also we are interested in synthesizing redox active chromophores that can be used to label DNA bases to study photoinduced electron transfer process in DNA.

Optical resolution by photochromic adsorbents. Stereochemistry of carbon compounds may have some influence on the pharmacological activity within a living organism. Optical resolution and analysis of chiral drugs have been critically important, since one of the two enantiomers may cause serious side-effects. Liquid chromatography is one of the most useful methods in optical resolution and analysis, which depends on the interaction between the chiral medicine and packing adsorbent. Photochemical control of adsorption ability in a reversible manner is now under way.

Calculation of logP, logD and pKa values. Structure activity relationship studies. Classes with students aiming Physicochemical Analysis in Drug Design for 3 year Pharmacy Students

usage for all aspects of studium of general, inorganic and physical chemistry

My work is in the field of nanotechnology. chemical modificationa and bioconjugation

I will use this to calculate phys chem properties and to show certain properties of molecules

Application for license extension: We had included proper citations and acknowledgment to ChemAxon in our article "A knowledge-based approach for screening chemical structures within de novo molecular evolution", which has been published in Journal of Chemometrics. We would like to apply for extension of our license for more investigation.

research and teaching of synthetic organic chemistry

HTS for compounds active against Plasmodium falciparum malaria.

Will evaluate for use with chemistry course that taught- hope to use with smartboard expansion to further develop

The software packages of chemaxon are an excellent chemoinformatics program for chemists. We would like to obtain an academic copy for our research. Nowdays, our work interests are focusing on the discover of high potent and selective inhibitors of kinase by computer-aided drug design methods.

70 PC stations with Marvin Molecules design by PH. D and researchers.

Drug discovery (virtual screening, lead structure optimization). Biocatalysis (enzyme specificity).

Study of chemical compounds

Reseach: polymer synthesis

My research is about Quantitative Properties (Glass Temperature) and Structure for polymer.I need your tools to calculate geometry analysis for some polymer,and it will be used as descriptors.

I am evaluating this software to determine whether or not it would be suitable for introductory college chemistry students to use it to draw and visualize 2D/3D structures of molecules, including isomerism in organic molecules. I am also working to develop activities where students can use some of the calculator features (log P/D, protonation) to connect the structure and what they know about bond polarities and intermolecular forces with drug design considerations.

we are trying to exaine the relationship between molecular structures and drug toxicity.

My research projects involve: exploring chemical space and prediciting physiochemical properties of small molecules. I expect to use this software for physiochemical predictions such as logP and pKa and application in a 1cellPK model.

Use of software in AP Chemistry class when students are studying various topics, specifically organic chemistry.

small molecule anti cancer drug design and synthesis. drawing and docking to protein structure, molecule type convert

As an organic chemist, the first thing that interests me is the pKa calculations through marvinsketch. This seems to be a convienient and accurate tool for pKa determination. I will also be interested in tautomer/resonance structure generation, partial charge determinations, conformer generation, 3D structure generation, file interconversion, minimisation and dynamics in one easy to use package. If this packages abilities prove satisfactory i will definatley be citing in publications/presentations wherever possible and promoting the package to collegues. I hope also to give feedback for the development of this project.

to find better visualization and calculate the property of my proposed molecules.

I want to see and learn this interesting.

...

1. Automatic pKa and LogP and MW calculation for given set compounds to show the power of chemometrics to students 2. For research: 1) Routine Chemical structure retrieval and drawing for publication 2) Chemical databasing 3) Analysis of chemical database for supporting our acedamic research departments in our institute.

We do research in Inorganic/organometallic chemistry

I\'m currently involved in molecular modeling, QSAR and drug design using molecular mechanical (MM2 software) and quantum mechanical methods (MOPAC, CS Gaussian Client software).

ligand preparation for proten-ligand binding.

I want to simulate the suface of some semeconductor. The simulated resulats will be input file into DFT simulation.

I am learning sofware chemistry for progress chemistry teaching

AD and estrogen

I am developing methodologies for catalytic, enantioselective diels-alder type reactions and need an adequate modeling program

The software will be used for teaching chemistry and biochemistry in School of Medecine and Medical Technology School in UEH, particularly the Course of biochemistry offered online (Moodle platform).

The software will be used to analyse the structure of certain organic compunds like phenylethylamine, benzene to find their molecular size and stereoisomer structures. All this data is required for a courswork report for the subject. This research is totally academic and will not invole any sort of commercial use whatsoever.

We are developing fragment based drug discovery methods in academic setting. We have multiple grants from Wellcome Trust and we do this both for drug development purposes and to develop chemicals tools for used in fundamental research. We will use ChemAxon software to analyse and characterise and visualise our compounds and to convert between various formats.

The anticipated use is generation of small molecule conformations for simulation of binding to viral particles. Additional uses may include maintenance of departmental compound libraries (database-driven smiles string matching), as well as standardization of structures and preparation for simulations (charge assignment, tautomerization, etc.).

Our main research focus is in the area of antimicrobial drug discovery. It involves screening of large small molecule libraries in the search for novel antimicrobial compounds and then we further characterize their targets and mechanism of action. This is the first time we\'ll be using this package but we beleive (based on the tools description) that this software package would provide various tools that would help us in our studies. To name a few, this includes structure editing and viewing, pharmacophore perception and virtual screening, clustering and diversity calculation and many structure-based applications.

Synthesis and antibacterial, antifungal , antiviral activity of Thiozolidin-4-ones derivates

Used to show structures within a classroom

Using to teach Molecular Geometry in my next unit. I haven\'t see the software yet so I am not entirely sure how I will implement the presentation.

I am teaching AP Chemistry, Honors and Regular Chemistry and I find this a very valuable tool for teaching Organic and biochemistry, particularly the structures of the different molecules.

I teach AP chemistry and Honors chemistry courses and this software will be used as instructional aid.

I wish to use the software to teach aspects of chemical bonding, structures and nomenclature

The Education Group at the Chemical Heritage Foundation develops web-based materials for use in science classrooms K-16, especially grades 6-12. The educatonal materials are offered free of charge to all users of our web site. We also present workshops at various science teacher conferences across the country to expose teachers to our materials, and to train teachers in their use. The Chemical Heritage Foundation is a non-profit organization.

My research is involved with chemical structures of various compounds. Therefore I need a program to draw the structures

We have a number of students working on ionic liquids. They have expressed an interest in the calculation of log P, log D, pKa, etc. Lafayette College is an undergraduate specific institution and so all our activities (classroom or laboratory) are teaching centric.

I would like to use some applications as MarvinSketch in order to show to the students how to build a molecule and how to calculate some phisico-chemical propierties: logP, isomers, conformers, charges, etc, etc. On the other hand, I use standardizer as tool for preparing (cleaning) our chemicallibrary for docking. Cheamaxon permits a lot of diferent possibilities to improve our research.

My wife is a Chemistry teacher and she is MSc Chemistry + BEd. She is preparing for CSIR-NET exam 2008. So this software might be useful for her in her work and profession.

Design animations to use within school to accompany our GCSE science syllabus. Having just retired, and then been asked to go back part time I \"should\" have more time available to develop simple ict programs that will help in the understanding of science, especially chemistry.

We propose to use your tools solely for research and teaching purposes to assist in educating our students and postdocs and also facilitating our acadmic research within the college.

I'm teaching Molecular Modeling and Software applied for chemistry and Biochemistry now I'm developing cheminformatics research field

The software is to be used in one year one subject on biophysics and biochemistry. Students are expected to learn how to build molecules on computer and output structure for QM/MD calculation. Also, one year three subjecct will also utilize the software for advanced topics and molecules.

Teaching involves CHEM 4150 Introduction to Medicinal Chemistry, and CHEG 5350 Computational Chemistry. Research involves the design and synthesis of molecules to treat diseases of man.

I plan to use the software to calculate properties of soluble metabolites (such as logP, pKa) in order to use this information for my theoretical research on enzymes.

I will be working on protein-ligand docking for my dissertation and will require tools to create/visualise the ligands. If possible, I will also need to perform energy minimization or any other manipulations on the ligand such as to achieve a more optimal docking.

Modelling porphyrin structures.

I would like to use this program for supplemental instruction for myself and classmates.

Departement Chimie

The software would be used to compare diversity between two datasets.

Teaching: Computational drug design for pharmacy students Research: My doctoral work is mainly in the field of QSARs

organic synthesis

Development of automated QSAR workflows

Create a medicinal chemistry text incorporation organic chemistry / reaction mechanisms, incorporate appropriate biochemistry (ion channels, transport mechanisms, etc) and apply biotech processes or molecules to description of molecular moieties used as drugs in humans and/or domestic animals.

Instruction of undergraduate and graduate students in organic and biochemistry

My lab develops small molecules targeted to cancer cells for early diagnosis and staging of human cancer. We are creating an integrated set of 6 robots to automate the synthesis and screening of combinatorial libraries. JChem will be used to enumerate combinatorial libraries that we design, to store chemical structures, and to eventually, if we ever get any hits, to help decide on the next best libraries to synthesize.

properties and 3D presentation of organic molecules

My name is Sandra Kreitner and i am a Ph. D. student at the university of Regensburg. I want to create a database for a virtual screening with the Instant JChem 2.1 program.

Evaluation of molecules for prospective use in the treatment of Tourette syndrome

Our aim is to bridge the gap between quantitative protein chemistry and cell biology: * focus on protein folding and quality control in the cell and to apply techniques ranging from spectroscopy to microscopy * maintain a tight link between cell biology and the hard-core biochemistry in approaching these problems We are in particular interested in thiol biochemsitry and are developing new reagents for our work.

Knowledge of pka of widespread functional groups of drugs is important for a molecular understanding of bioavailability (solvation absorption etc) so that students are able to derive these important features by a given hit or lead drug structure.

Software will be used for descriptor generation and clustering of large compound databases for virtual screening in collaboration with local high-throughput screening efforts including classroom and hands-on instruction of students.

We intend to use Marvin to help us standardize the way that we represent chemical compound structures in our research database. We intend to write stand-alone code that will do a bulk-processing on our compounds, and we don\'t intend to make any web applets.

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Molecular evaluation for natual products isolated pure

my interest is aplicated marvin and jchem in the classof chemistry of form interactive and for the preparate for icfes exam

I am teaching computer uses in chemistry to chemistry students

To build the chemical database.

presentations and visualizations for classrooms

managing database, converting file formats, clustering

I will use this applications to create ligands for a receptor protein involved in a viral disease. I\' like to use those ligands in docking experiments and possibly MD simulations

Molecular topology descriptors, QSAR/QSPR, drug design, molecular similarity, data mining

I use the software for drawing of structures of molecules and calculating their molecular properties such as LogD and pKa. These properties are very important for loading of drug into liposomes.

Synthsis of functionlized poylmers characterization of polymers

I am to employ the Academic Package to my PhD research in Zurich on DNA-encoded chemical libraries and for the evaluation of small molecule libraries and medicinal chemistry projects. Please find a more detailed research description online, at Buller, F et al., BMCL, 2008 and Mannocci et al., PNAS, 2008.

I am working under Dr. K. Uma Maheswari (Asst. Prof.). I am trying to find potential anti-HIV lead elements. I am focusing on Reverse transcriptor Inhibitors, Entry Inhibitors, and Fusion Inhibitors. I want to screen the pharmacophore model for similar lead molecules.

I am a student studyin chemical engineering and i find the software you provide very useful to get more insight in certain fields of my study

Learn about these tools, to develoope research and teaching opportunities, relative to sensor based applications.

I plan to use Marvin Sketch software and licensing in aid of designing HIV-1 integrase inhibitors. Specifically I plan to use this software to easily transfer molecular structures from databases, then visualize and help determine binding mechansitics at specific integrase residues.

The software will be used to teach postgraduate students about chemical databases and their use at screening facilities. Some concepts about clustering and virtual screening will also be teached.

The aims of the research is purely scientific, with no commercial interest.

teaching and project design

Drug analysis.

Synthetic organic chemistry including high-throughput methods, parallel synthesis, etc. Construction of databases of the synthesized products.

Mainly to optimize sample prepartion of pharmacueitcla compunds

I am a first graduate student. My project is screen chemical.

I am working with Dr. Doemling to develop a database of multicomponent reactions in IJC.

Drug designing Studies

Our departments main focus is the study of signaling pathways in cells using high throughput screening. In the past this was done by using RNA interference to specific knock down genes and evaluate the resulting phenotypes. Our next step is to extend these studies to high throughput screenings using chemical compounds. As we have to manage large amounts of structures and screening results we need powerful software. The idea is to create a database based on mySQL and access it from different workstations. We would also use your querying tools to search for similar compounds of our positive hits to improve efficiency and reduce toxicity of these compounds.

Sorption of organic compounds of various molecular structures.

I currently teach Biochemistry to first year medical students and your company\'s applets would serve as a power tool to demonstrate various chemical structures, especially for the enzyme inhibitor lectures.

Chemaxon software will be used to calculate physicochemical properties of compounds for computer simulations of pharmacokinetics.

Comparison of ligand-based and protein-based approaches.

imputity in drug

it will help students to learn chemistry easily.

chemical graphical tool for Linux, quick determination of elemental analysis data, number of possible isomers

I am teaching university students the plant molecular physiology in the biochemistry department. For preparing a printed material or a visual presentation, I often need to draw chemical structures. I have been long searching a good chemical drawing program on MacOSX. I would like to utilize your software for my teaching purpose.

We\'re interested in developping LC/MS-MS method for determination of drugs monitoring (especially in tyrosine-kinase inhibitors)

Principally for exploration & an easier alternative to more complex alternatives.

To expose the candidate to the novel drug designing research arena with various availabe bioinformatic and chemiinformatic tools and to motivate them to carry Advance Resarch works in the field.

I intend to use your software to assist me in the completion of my Ph.D. research program in Chemistry. Specifically, I would like to use your Marvin drawing software for writing my dissertation and for 2-4 scientific publications.

Drawing in class and testing of naming rules

Selection of chemicals for library screens.

please send the teaching aids for our institute

I\'m working in drug discovery through in silico screening. I\'m interested in this product because it seems to be a great package which can help to solve the every day issue in my work.

perception of molecular graphs

Design the inhibitor for integrase.I will use it for pka determinition and ligand designed

Aim to build small molecule databases for virtual screening purposes. Need pertinent information provided by Chemaxon software.

As student using the program for calculation of miscellaneous substances used in exam-projects.

materials science

management of monomers for the synthesis of a large (10^15) member chemical library.

The softwares will be used in molecular modeling of some interesting molecules such as ionic liquids, proteins and pharmaceutical molecules in a pure state and in mixtures. In some practical sections of the computationa chemistry and biochemistry courses for MSc and PhD students in department of chemistry at azarbaijan university of tarbiat moallem, these software will be used.

I research in QSAR, with Topological Descriptor

- OVERALL: Chem- and BioInformatics research at UNC - Chapel Hill (Head Director: Pr. Alex Tropsha). - RESEARCH: drug-design, ADMETox, QSAR etc. - TEACHING: emphasize the need of data curation workflow (features of Standardizer) and user-friendly tools to manage and analyze chemical data (JChem)

I teach web-supported face-to-face and online biochemistry, molecular biology, and non-majors science classes for biology majors and general education students. Many of my students become science teachers. I am full-time faculty in the College of Arts and Sciences. We are not a research university in my discipline. I plan to offer my implementation first in Blackboard CE8. I could also make implementations available on my faculty web space.

our company plans to develop a software about chemtory, so need reach some materials to ananlysis it.

Teaching students to compare small molecule structures, calculate fingerprints, descriptors and general aspects of compound library management

With the ChemAxon application package my students and I want to - create and draw three-dimensional structures of important molecules (including biologically relevant ones) – especially study conformers and molecular dynamics; - compare experimentally obtained titration curves with dominant protonation state of a molecule (major microspecies plugin); - create and verify the naming of organic compounds by IUPAC nomenclature; - calculate logD values to clarify the hydrophobicity on selected molecules. Main goal is to prepare the students of my chemistry elective course for the Maturität (higher education entrance qualification in Switzerland).

i am student of material science and need a good program to draw chemical reactions for my protocols. i found marvin sketch and would be very glad to get a license.

The software will be used to enable students to describe compounds and their physical chemical properties and where relevant relate it to their environmental impacts.

Research - Visualization of large datasets/single molecules in cheminformatics research (QSAR/Docking). Given our mac user base, java applications are ideal.

To give the students of Biology and Chemistry tools to visualize chemical processes

I am a student.

I am entering my second year towards a Ph.D. and I will be required to be a teaching assistant for at least 2 courses of which I would like to implement ChemAxon software in some form yet to be determined as I am not yet aware of what courses I will T.A. for. I am expected to publish journal articles several times in the course of my Ph.D.; citations to software will be used if appropriate.

To be honest, we don\'t have an implementation plan yet. We\'ve just started using OWL (UMass Amherst) for our intro Organic course. We are impressed with how Marvin Sketch in implemented, and we thought it would be interesting to see how we could incorporate web-based learning modules for laboratory preparation and for more advanced courses (including some computational interfacing). I don\'t know what this will look like; I\'m just exploring right now.

Research in Cancer Disease Field

I am trying to use it to teach high schol chemistry and to allow students to see the 3-D aspects of organic chemistry. Also hoping to find a moodle plug in so that students can draw diagrams during a test.

Quantum chemistry calculation of the reaction mechanism of organic reactions

Comparison of various ionic channels modulators.

I would like to present the logP, logK prediction in the education with your software under the practice lessons.

block polymer composites

we use it for chemical clustering and similarity search with database building.

I am working on Pharmacophore screening and also need to build databases for the same. I will be using it for my research activities.

to show views of proteins for master students in biorganic and bioinorganic chemistry

We focus, using in silico approaches, on early stage drug developments (from hit finding to hit-to-lead) and aim at: * the development of new methods/algorithms in the fields of structural bioinformatics and chemoinformatics. * the identification of small bio-active chemical compounds (hits, leads, chemical probes) able to interfere with desired biological activities or facilitating the understanding of new molecular mechanisms (chemogenomics or chemical biology projects). * the identification of new therapeutic targets through bioinformatics strategies.

Chemaxon tools are used in a chemoinformatic data management system. The system is still under development, 2 publications are in preparation.

Chemical structures, reaction mechanisms

Polymer and Fiber Chemistry

Organization and categorization of a small molecule collection for HTS.

Teaching undergraduate chemistry and biology courses

check formula, presentation

Analysis of novel enzyme cofactors.

To promote higher education of sciences for blind people or people with several visual disabilities, we intend to make accessible to them the perception of the molecular structures of organic compounds, as well the contents and concepts of Organic Chemistry, with support of Information and Communication Technologies (ICT).

It\'s going to be used during my laboration course in advanced organic chemistry.

Création d\'un cours sur powerpoint pour les étudiants

Metaolites of drugs

I will be teaching science education, and for my own learning and subsequent teaching I believe this would be very useful.

I am a organic chemistry student at Virginia Commonweath University. The instructor is using ACE Organic 1.5. I need the license keys for the \"Tools\" in Marvinview particularly the Isomers.

In our laboratory we work with drug design. The marvin program is used for drawing structures and analysis of protonation and conformation state.

I am a teacher for biology an chemestry at Augsburg near Munich.

just checking it out

all type of catalysis

QSAR teaching

Prediction of possible extraction of valuable natural products.

Stimuli-responsive polymer conjugates for biological applications.

ingenieria genetica para le desarrollo de cepas de microalgas que excreten una gran catidad de acidos grasos al exterior

education

education

Education

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Education

bc

bc

Drug Discovery

Software will be used for registering new compounds into the University compound database

Seminararbeit, Moleküle zeichnen,...

Conducting research into drug metabolism and bioanalysis and looking to use the software to predict pKa values of analytes.

A brief description of the research or teaching implementation aims.

Presentations in PowerPoint : pharmacology and organic chemistry. Presentations of chemical structures of drugs and organic compounds to ilustrate the lectures.

I would just like to see the electrostatic potential map

Require to calculate logP and pKa of novel prostanoid ligands. Also wish to view Marvin models.

I would use the Marvin software to draw structures of the chemical reactions I will be performing in my research, for use in presentations and possibly publications.

Now I am doing some research about interactions between ligands and proteins. In order to obtain the better results, I need to know the protonation of the ligands. Therefore, I wanna use your program to calculate the pKa values of the ligands. The major goal is to publish our result in an international journal.

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Educational Presentation

Thank you

computer aided drug design

research covers six Membered And Seven Membered Coumarins, Benzopyrans, Flavones, Chromans, 4-Thiazolidinones, Pyrazolines, Pyrimidines, Dihydropyridines, Isoxazoles, 1,3,5 Oxadiazoles, Thiadiazepine, Triazoles, Sym. Triazenes, 1,3,5 Thiadiazoles, Cynopyridines, Quinazolones, Quinnzolines, Quinidines, Isocoumarines, Pthalazinones etc. Calcium channel blocking, Potassium channel opener Anti-cancer, Anti-viral Reverse transcriptase inhibitors Anti-integrase, Anti-coagulants, Antithrombic

For a number of subjects, including biotech and medicinal chemistry some of your tools are simply invaluable for looking up the pKa etc. Your tools will be used for course assignments.

Research on the prediction of Log P.

teaching Advanced Analytical chemistry and physical and chemical separation courses for grduate student. research: 1- determination of protonation constant of organic acid and drugs. 2-Studyof liquid membrane transport and mechanism of transport. 3- Application of ab intio method for predicting physico-chemical properties and QSAR/QSPR

Protein ligand interactions

I am a student of Cal State Los Angeles, I am currently taking chemistry class to advance my opportunity.

Education

Electrochemistry

generation of rough geometries of molecules for ab initio calculations

Quantum Biochemistry class

Creating chemical formulas. Generating conformers for usage in MD calculations.

Study of QSAR descriptors, Molecular modeling introduction and molecular shape analysis

organic chemistry, 1st and 2nd semesters

I will be using ChemAxon products for optimatization of 3D structures, naming molecules, and drawing any other structure relevant to my research.

The software will be used for calculating the charges of biochemical compounds for reconstruction of metabolic networks.

I am doing science in the fascinating field of virology and biochemistry. I am pursuing studies of inhibitor development of HIV proteins like the protease using the phage display technique. Our goal is it to use inhibitors to define mechanisms of virus maturation and resistance development. Therefore, the application of your software would be well suited. The presentation of chemical structures of inhibitor and small inhibitory peptides would be really helpful. Furthermore the characterization or prediction of small peptide features using your software would be a great support for our study.

I was an undergrad and would like to continue this tool during phd.

Calculation of dissociation constants

I intend to use this software to builded chemical structures and/or view the results of the ab initio calculations for the teaching purposes. I am in process of developing experiments for the physical chemistry laboratory. My research concentrates on the electronic excitation energy transfer in DNA. I would like to use this software to view structures and MOs.

Computer Aided Drug Development for antiviral drugs

It will be helpful for understanding the VSERP theory in my class. Student can actually assemble a molecule model and can confirm the structure.

Educating and Training for chemistry teachers

My lab is interested in the anti-diabetic activity of naturally-occurring molecules (such as flavonoids) and their synthetic derivatives. I frequently need to predict pKa, LogP, and ionization sites for several of these compounds in order to develop activity-structure relationships and to design optimized compounds. The Chemaxon Academic Package is invaluable to this work. -------------- Update as of September 25th: Marvin software has been indispensible for 2 manuscripts in preparation. Chemaxon will be properly cited in both. Thank you

Student for Organic Chemistry

We are an academic research institution (environmantal science, materials science) within the Swiss Federal Institute of Technology (Technical University Zuerich). Most of our researchers are either professors at the Technical University of Zürich or PhD students from Technical University Zuerich (http://www.ethz.ch). Assistent Professor Kathrin Fenner (kathrin.fenner@env.ethz.ch, kathrin.fenner@eawag.ch) asked me to apply for the free academic package for teaching purpuses for her and her group of students. Kind regards Bas den Brok

Through the Reactor, we plan to create a massive set of linked and fused organic molecules. Our objective is to have a set of smiles files which could later turn to 3-D for calculation of its properties. The objective is to have a massive library of molecular properties.

To provide further insights into biosynthesis of proteoglycans

Developping interactive organic chemistry learning, using free software opportunities, to introduce to organic chemistry, 2D & 3D representation of hydrocabons and principal fonctions, introduce nomenclature (for 2nd year of high school students), introduce structure and reactivity of organic compounds and reactions, introduce basics of chemistry of life (for 4th year of yigh school students). Actually using multiple limited software like Chemsketch, Viewerlite, swisspdb viewer...which are time consuming to introduce and use

Used in teach Pharmaceutical Engineering course (PharmSci 519) and PhD Pharmaceutical Sciences course in Fundamental Properties of Solids (PharmSci 754). Goal of teaching is to deomonstrate the utility predictive tools for pharmaceutical scientists.

I use the software for teaching at ETH Zurich in the course "Environmental Assessment of chemical products". The main focus is on its use for chemical risk assessment.

I study on computations (Gaussian) and i also want to have a general knowledge about chemaxon.

I am looking to create QSAR models. I want to make clustering... I am quite intereted in Instant JChem. That\'s why I would like to have the free lincense package for my research. Thank you in advance.

pKa measurements

I obtained a license in 2009, but Rowan gave me a new computer and transferred very little to the new hard drive, so I downloaded Marvin Beans again, and I am requesting another Academic License. From 2009, the justification remains the same as before: I use MarvinSketch to illustrate naming and conformations of organic molecules for Chemistry I and II and Organic I courses. The structures/names/conformations/charges appearing on my lecture-room computer screen are projected on a large view-screen for the students to see. I have not implemented the use of ChemAxon products on a website and I have no plans to do so in the near future. I do, however, advise my students to download MarvinSketch and use it to clear up ambiguities in names, conformations etc. for homework purposes.

I am doing my final year project.Some part of it requires the basic descriptor calculation ,so i need the various plug in for this purpose.

To teach students about the aspects of research and other purposes

We have a group of young scientists who just started to study molecular modeling also with my supervision.We need number of available tools. Presently we have academic license for MOE and Grid. I have an interest in clustering tools implemented in JChem, JChem Base and JKlustor.

Drawing structures for use in documents and web pages Calculating numbers for use in teaching and assessing Possibly developing interactive pages for teaching using MarvinSketch

I\'m teaching Analitical chemistry 2 with laboratory where some concepts regards acid-base equilibria and solubility are present in my program. Moreover I would evaluate this software for chemical properties calculation in complex environmental compounds (ex coprophorphyrin)

Study of carotenoids. Draw chemical structures and log P calculation.

I am teaching \"Introduction to Computer Science II\" in the department of applied chemistry. One of the course object is that students of appled chemistry should know how to publish interactive 2D chemical structure on WWW. I found that \"MarvinSketch, MarvinView and MarvinSpace applets\" are more powerful than Chime plugin, therefore I am going to use \"MarvinView applets\" instead of the Chime plugin this year.

I research about biomedical engineering. For example, bio sensors, cell adhesion, immobilization of biomolecules and so on.

I will be applying this software to complement the neuropharmacology laboratory practice for setting up practical software for computational neurochemistry. As for teaching, it would be also useful for characterizing 3D visualization molecular systems, and analysis of molecular structures.

Organic chemistry and biotechnology research and teaching

My group is focussed on docking algorithms in an academic environment. We have designed the EAdock (Grosdidier, Zoete, Michielin, Proteins 67, 1010, 2007) docking software and would be very interested in using your software suite to handle our compounds. Thank you for making it available for free to academics, Best regards, Prof. Olivier Michielin

Studies on modern trace analytical methods for the identification of emerging chemicals and not yet investigated residues in the Arctic environment. An important part of the course is the evaluation of chemical structures with regard to their ecotoxicological and environmentally adverse effect potential

I\'m going to use your reactor to create database for VS and for driving my medicinal chemistry research in the field of Ovarian Carcinoma therapy.

I\'m taking a organic chemistry class right now and this software would really, really help me in understanding some of the things we\'re going over in class.

molecular orbital theory

To calculate molecular properties of bioactive compounds

My independent study students will use this package to minimize the energy of three-dimensional structures that they construct.

I am doing research about pKa analysis using electronic surface descriptors. The software is needed to make my new approaches sounder and compare them to well established approaches.

med chem research

Robotics chemistry lab

Structure viewing, editing, drawing and stereoisomer generation in a ligand-based virtual screening project.

The class is based on advanced computational methods in drug discovery today, including computing pharmacokinetic properties, preparing database for virtual screening

prepare student reports

I teach organic chemistry I and II, lectures and laboratories depending upon the assignment for particular semesters. Also, I am involved in biological chemistry research involving undergraduate and graduate students.

Our aims is calculating chemical properties of small molecules for docking simulations.

Plane is to set up a molecular graphics teaching lab for undergraduate pharmacy students. Introducing students to various aspects of molecular drug design. First step is to gain the ability to design, contruct and manipulate molecules on screen.

drug development (adenosine receptor antagonists)

I am evaluating MarvinSketch for use in teaching chemistry. I teach freshman and biochem, but I may suggest to my organic colleague that he look over the package as well. Implementations: 1) use in developing notes for students 2) develop web-based delivery of chemistry notes for freshman chem (I\'ll have to learn how to make animations and better understand the capabilities of the software) 3) if license allows, I would like to develop a lab for freshman where they learn to use a chemical drawing package and investigate the physical properties of a few molecules. The students are usually surprised that chemical drawing packages even exist. Implementation 3 would require that the software be installed in the computer lab on ~14 machines. If successful, this would make a nice research project suitable for publication in JChemEd.

I will use chemaxon to prepare a chemical library that will be used in receptor-based VS experiments

ChemAxon tools will be used to convert small molecule structures (SMILES or mol2) into PNG drawings, and to convert 2D or SMILES format to 3D strutcures. Chemaxon applets will be used to create web sites where the user will be able to draw a molecule in 2D as an input for our programs. Molecular properties of small molecules will also be calculated by users from our research group, and possibly also for molecules generated by our programs based on inputs provided by users through web pages.

My Ms. Thesis is on the field of Drug Design with small molecules.

I will install the softwares on my iMac and my Macbook and use them for writing handouts for my classes as well as for demonstrations in the classroom. The material crated with the softwares will only be used by my own students at school.

Molecular modeling. Protein-ligand docking.

To prepare the input files for molecular dynamic simulation; view and analyze the output of the simulations, etc.

Development of teaching materials that help pharmacy students to understand structures and effects of drugs.

I work with, and develop, quantum chemistry computation methods and software. The Chemaxon programs will be used as handy tools for visualization of structures taken from the web, modifying them if needed, converting various structure formats etc., for molecules I am studying in my research or just use as application examples for testing my programs and methods. I do not presently intend to implement your software on our site, or to develop any applications that use your software.

This will be used for study and research performed in my Organic Chemistry lecture and lab courses. It will be used to draw molecules for use in homework assignments and lab reports. It will also be used to understand the concepts of reactions, molecule formation, and structure.

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I am doing research in insilico prediction of metabolism prediction. for that purposes i have a list of compounds name(around 500) with IC50 values, i would like to get structure to develop QSAR model. best regards nathan

Calculation of the pKa, Charges, logP, Surface area, H Bond Donor/acceptor, etc.

I am teaching in chemometrics and QSAR I am intersted in Log P calculation for QSAR prediction Thank you for your free academic licence

Researching reaction mechanisms of catalytic dehydratio0n/decarboxylation of lignocellulosic bio-oil to bio fuel

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general lipids research

to use in structure based drug designing.

We are working in the field of lipid chemistry. The software is used by us and our students for structure drawing, pKa and other chemical calculations.

My research group has identified the first modulatory ligands for a novel protein structure in the brain, and we are now interested in expanding on those hits in part with a virtual screening effort. To do so, we are constructing a fairly substantial virtual library and are interested in using the Marvin / JChemBase family of products support our efforts.

The software will be used to help develop separation methods for the analysis of developmental compounds used in the prevention of AIDS. The pKa, logP, and logD calculators will be particularly helpful in developing analytical methods to study degradation pathways of the pharmaceutical agent and its stability in formulation matrices.

reserch,testing technological ideeas & production devepopment

heterocyclic chemistry

I am doing my academic project to collect drugs physico-chemical values. From this values, I will anlyse whether this values are used in method development or not.

pharmacophores models and virtual screening; library enumeration and similarity search; managing and searching structures in databases

Protein protein interaction studies in MMP-TIMP complexes

I teach courses in Organic Chemistry (1st-year) and other introductory chemistry courses. The software will primarily be used in the design of instructional materials, including PowerPoint presentations and on-line chemistry videos (like the ones I have posted on my "old" web site at http://faculty.riohondo.edu/mkoutroulis/chem230/video_main.htm I plan to develop a series of free videos for students on understanding organic reaction mechanisms.

sir i need the software to calculate varios parameters like pKa value hydration charge etc. MY project is based on SQAR

Molecular structure databases of drugs and new substances of pharmacological interest. Web-based eLearning systems for the students of the University of Vienna. Illustration of the possibilities of the geometry optimization, conformational analysis etc.

Characterisation of new molecules

I am a Student of Freiherr-vom-Stein-Schule (school, where I make a Workgroup for jounger students in the naturale subjects(Biology,Chemic,Physiks)

We are involved in developing new drugs by using insilico modelling techniques

primary structure of dna

Teaching courses in Toxicology and Pharmacology to students in a professional Pharmacy program. Will use software to draw structures and reactions involving drugs, biochemical processes, etc.

I am trying to use this as a more portable, platform independent drawing program to replace currently used programs (chemdraw, etc,). I am using it for reaction mapping, structure tables, and meetings.

I'm working on the synthesis and structral study of mesoporous/microporous materials, and this software is very helpful for the research, not only for drawing the 2D and 3D figures for the molecules and the framework structure, but also I can use it for the topology analysis, finding conformers, surface area, etc.

The students of my high school work fine with MarvinSketch. But they want to go further with the configuration for example.

Registering chemical analogs to a database

We're doing research on organic materials. In particular we are developing new conjugated polymers and organic electroactive compounds. I intend to use your software to perform simple calculations and produce publication quality images (like reaction schemes).

Molecular Dynamics simulations of local anesthetics

I teaching computer cousres in biochemistry Department of agriculture faculty

Chemical Ecology

For self studying

This software is very powerful in predictiing the physical and chemical properties of different drugs. In my research, I focused on the mechanism how drugs are absorbed through the biomembrane, the Chemaxon sofeware can give me very strong help.

The Pharmaceutical Institut of the University Bonn in Germany started to create a general compound library of most of their synthesized and tested compounds over the last years. It is expected to include at the beginning up to 10.000 compounds with their bioactivity data including natural products as well. The aim of the compound library is to organize better the compounds and their testing data we have, so that the data are faster accesible to the scientists of different departments and their specific research areas (e.g. neurovegetative diseases like parkinson, etc. or new natural products like marine compounds, etc.) and why not could be helpful for cooperations or transfering results. Looking around for adecuate software at least we decide for ChemAxon because of a few reasons, first one because of its academic free software, more interesting could be the fast responses on the technical support forum (something I miss at other commercial software, etc.) and the organized overview and query options for the huge amount of data. Thankfully, Christian Kowalewski

The main aspect of usage is to draw selected chem. structures for publications and teaching of students of pharmacy at the University of Bonn. Very useful tool in different aspects of my work incl. compd. libraries using in combination with other tools.

Basic molecular visualization.

Our research is about the MAP kinase p38. I search for new ligands, called the Suberones. I need JChem for implementing algorithms for De novo design, fragmentation of the present synthesized structures, looking about the fragments an build new potential inhibitors for the p38 and so on.

I teach Medicinal and Pharmaceutical Chemistry at Unileste-MG, on a Pharmacy graduation.

quantitative structure activity relationships

It will be used as part of a chemical inventory system developed by the former Pharmaceutical University of Denmark, now the Pharmaceutical Factulty, University of Copenhagen

I am teaching general chemistry (CHM-151 for chemistry-major student and CHM-101 for non-chem-major student). You software will be utilized to prepare my lecuture materials and to illustrate the molecular geometry of varied compounds in class. And they will also be used by students to finish the homework.

To calculate pKa of several metabolites for several pH and sketch the structure of each metabolite

Exploring SAR in small series of synthetic molecules for undergraduate and postgraduate projects. Particularly interested in CLogP.

calculate discriptors, pKa

Study of ligand-gated ATII-Rec

Managment of chemistry and laboratory in group involved in metalorganic synthesis.

postgraduate students in pharmacology wish to develop an understanding of structure-activity-relationships with respect to drug partitioning across skin

I have been dong some research on anticancer drugs. Now I have designed several new moleculars which may have bioactivites, and I want to evalue their pka and logP for references.

The ChemAxon products will be used to aid our research on non-catalytic oxidation (combustion) chemistry of cyclic compounds, including cycloalkanes and aromatics.

I am looking to use the software to determine the pKa of different molecules.

Presentation of structures and typical reactions of organic natural products

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production of combinatorial libraries for solar energy research

Calculating pkas of compounds to better predict best pH of mobile phases for HPLC method development and drawing chemical structures.

Aim of our researches is calculation of some physicochemical characteristics novel compounds by means of computer forecasting

research on acid/base influence on homogeneous catalysis, calculation of pKa

The software should be available for students in the workgroup to use it in laboratory practice as well as writing their reports about the practical courses.

Learn to make a chemical database

A central goal of chemical biology is to harness the power of synthetic chemistry to discover and elucidate molecular pathways fundamental to cell and disease biology. We particularly like to evaluate the chemaxon software for rendering structures and potentially inputting chemical structures.

Analysis of molecular probes for E6 function in HPV life cycle.

provide better understanding about drug-receptor interactons using chemical structures

Synthesis and modification of dyes for PVD, Self-assembly and use in photonic applications.

cheminformatics based drug discovery and design

I am in my second year PhD (in synthetic chemistry and cell and molecular biology) and need a chemistry drawing programme to use in everyday tasks including writing reports and papers. Will be used only by myself.

I would like to use this software for the design of some heterocyclic compound library which will be further used for fragment-based virtual screening. We will use the softer ware to draw chemical fragments, linkers, and functional groups for the further enumeration of chemical library. After transfering the format to SMILES, we will further use other software for enumeration of the combinatorial library.

calculation of log p and log d of new molecules

connectivity map, gene expression analysis

1. Teaching - training for students from Jagiellonian University, Faculty of Biochemistry, Biophysics, and Biotechnology (currently 4 students) 2. Research a. import and maintenance of in-house compounds databases b. prediction of some physico-chemicals properties c. visualization, presentation

Chemical drawing and properties.

Wahlkurs: Computerunterstützte Chemie-Experimente Multimediatechnik soll eingesetzt werden: Erkenntnisprozess am Bildschirm fördern, mit effizienter und anschauliche Darstellung von Versuchsergebnissen. Erläuterung von Grundlagen zum Verständnis chemischer Experimente. Ermittlung und Interpretation von Ergebnissen: Modellierungen, Auswertungen, Daten, Bilder und Sicherung zur späteren Wiederverwendung. Molekülmodelle von Experimenten: Versuchsvorbereitung und -auswertungen anhand von Bildern

To make the structures of the organic compounds

We want to use the database function to record chemical structure and viral inhibition results for a growing library of small molecules. The SAR will be correlated to produce pharmacophore models through combination with other modeling packages. Of particular interest is development of effective treatments for currently drug resistant infections.

Teaching of organic chemistry

studying chemistry

using for teachprograms.

Looking and creating small mol. structures

Creation of presentation materials and lecture figures

To illustrate the reaction mechanisms and simulate them. To calculate the charge distributions of molecules and photochemical properties.

teach kids

I\'m working on porous materials, which have several typical networks. I can use this software to build up and view a model. I also plan to use it for my teaching.

In our institute, we study about medicine. For calculation of physical properties of each medicine, we hope to get license.

Using the software to teach many aspects of chemical properties

the aim is pka prediction by semi empirical tools, i will use this software to do conformational analysis for the structure i want to calculate

alls teaching

Teaching undergraduate and graduate quantum chemistry courses. Working with students on quantum chemical calculations of metal catalysts and bioinorganic systems using, eg, Gaussian 03.

This will be used primarily by students to render organic structures for lab writing assignments.

My major research is quantitative structure properties/activities relationship. Molecular and atomic properties are required to make prediction model. Marvin is quite good free software and very useful for my research and publications.

For teaching drug design by computing and large scale virtual screening.

We are hoping to implement this program in our Organic and Inorganic chemistry courses for first-year students of chemical, pharmaceutical and food engineering departments.

Educational aims (pharmacy) --> drug absorption, drug kinetics

We will use the for QSAR study,Virtual Screening,Drug Design ,Establishment of a database.

Inhibitors design for Granzyme B

Biochemical engineering Biocatalysis Organic Chemistry Thermodynamics

Molecular modelling and visualisation. pKa calculations.

We are interested in drug design. In particular, we have been using ChemAxon products to convert between chemical file formats and to view chemical file spreadsheets. We are interested in some of the additional features of the ChemAxon products including the ability to determine the distribution of protonation states of molecules we are interested in. We will likely find other features in ChemAxon products which will help our projects run more smoothly and allow us to perform manipulations we would not be able to otherwise.

General and Organic Chemistry

It will be used to draw molecular structure or to view 2D and/or 3D molecular configuration.

Currently working on my PhD in Environmental Toxicology. I will use this software for mainly structure images for my research

we are in the research of metabolomics and metabonomics and set up a database of ingerated the chemical material

Superpose small molecule Calculate chemoinformatics variables Optimize molecule structure 3D visualization

We use these kinds of programs to draw chemical structures, to energy-minimise them for docking to protein structures, and for presentation purposes. When we use your software to do so, we will cite the software.

The software will be used for teaching in Chemistry Olympiad courses offered by Allameh high school.

Teaching: provide students in physical chemistry inexpensive software for preparing chemical structures for analysis. Research: molecular sketches for research articles and text-book I am writing.

I want to use Marvin Beans for analysing the molecular ligands chosen for docking against a protein of a pathogenic microbe. The LogP value of each selected ligand has to be identified.

A database of commercially available compounds was assembled and analyzed. 5.2 million structures of this database were identified to be unique and were subjected to an assessment of physical and biological properties and estimation of molecular diversity. The filtering resulted in 2.0 million (39%) structures perfectly suitable for high-throughput screening of biological activity. Modified filters applied to identify lead-like structures.

Calculation of polarizabilities of small molecules

for a project of the university I need to know some information about Befunolol and his receptor, with the Marvin Sketch I will know a lot about this medicin.

Structure drawing for publications, databases, property prediction, metabolites

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d

Ours laboratory work is involved in solving crystal structures of pathogenic species and identifying inhibitors against them. through virtual screening and subsequent in vitro assays. We have an in house virtual library of componds which we want to cluster based on similarity.

To teach Students as per Modren Techniques and Implementatioins

Teaching/Basic course in toxicology

the program will used in my PHD work to caulcule the conformation of same macromolecules and this cauculations will be used as a base form cauculations of molecular bonding energy. The main objective is explain the molecular energy dependences on the molecular interation to explain de unordered natures of the polymeric materials.

I\'m using dendrimers in organic photovoltaics, and characterizing dendrimers with XRD, absorption measurements, and AFM. I would like to use the geometry tools to approximate the size of the different molecules I\'m using and correlate that to distances found in XRD.

Will have to do comparison of SMILES strings between all small molecules in the PDB and those in drug databases. Will use jsearch tool.

My interests are calculating pKa with marvinsketch to determine the acidity of additives to be used in peptide chemistry

We teach ligand-receptor interaction We study interactions in general

Redaction of handouts. Introduction with students to the structure of organic compounds. Working in collaboration with one of my colleague who did already subscribes to you Academic Package license.

drawing of molecules for scientific publications and teaching (overhead presentations, lecture notes, exams...)

I\'ll be using these tools to investigate the different conformers and tautomers of fragments from different libraries, which I will then use in virtual High-Throughput Screening (vHTS) studies. These vHTS experiments will use AutoDock4.1 and different libraries of compounds to search for potential \"hits\" against multi-drug-resistant mutants of HIV protease (i.e., hits against the putative \"allosteric inhibitor site,\" which I discovered in my previous MD simulations........which produced a cover article in Protein Science). These hits will then be modified, extended, and combined, in an attempt to develop new lead compounds (which could potentially be developed into new drugs). The ChemAxon tools will also be used to investigate the proper protonation states and conformational possibilities of the potential lead compounds that I design. I\'ll also use these ChemAxon tools to prepare compounds for docking studies against multi-drug-resistant mutant proteins from Plasmodium falciparum (i.e., the deadliest form of malaria). Since I\'ll be using ChemAxon tools to prepare large libraries of compounds, any advice that you can provide on the \"command line\" interface with these tools would be greatly appreciate.

elucidate pharmacophore of Ribonuclease A

Studying the adsorption and permeability of dissociated molecules particularly dyes and fluorophores through the biological and synthetic membranes.

chemical biology/re-design of enzyme active sites/divergent evolution of protein function/protein engineering Im constructing a library of ligands in order to reconstruct aminoacid positions in different active sites to rach new enzymatic functions

Teaching of postgraduate students in PhD studies concerning molecular pharmacology and analytical pharmacology Teaching undergraduate students in understanding pharmacological principles

School of pharmacy: medicinal chemistry

Natural product chemistry

I am doing a PhD in material chemistry. I mainly use ab-initio packages to carry out my research work. I use MarvinSketch to produce nice graphics in my presentations, I am applying for a licence because I found that this software is able to compute useful properties such as molecular areas.

We would like to study the biological activity of the newly synthesized organic molecules and we want to correlate their activity based on their properties such as pKa. This will allow us to design or modify the compounds based on the activity of the compounds and their properties.

Dear ChemAxon, I would like the license for this product because will be used by my brother that is an undergraduate student as support of his chemistry studies. many thanks for it, Damiano Portinari

using it to demonstrate structures and concepts to students that i tutor also using it to draw and name structures i\'m using in my honours research

Jchem,Marvin products will be very much useful to carry out our research and provide demonstrations for the M.Sc Bioinformatics students in the field of structural Bioinformatics.

Our aim is calculating chemical properties of small molecule for docking simulations.

i request this programm for a better study of chemistry.

Project involves molecular modeling of membrane protein bound to a ligand. Marvin will be used to model the ligand.

compound libraries design

To teach mechanisms in organic chemistry.

Quantitative Structure Activity Relationship with cationic lipids as DNA delivery reagents : how to make sense with so far obtained results and to establish a guide for future syntheses.

Shearch of the lowest energy conformation of a oligomer chain and of a supramolecular oligomer-fullerene or oligomer-Carbon Nanotube system.

I want to predict the possible metabolite site of a target molecule. I think the solvent accessible surface provided by marvin would satify my need. i like it!

I\'m working on molecules organization

MODELLING OF VIRAL PROTEINS FOR MODELLING OF PEPTIDE EPITOPES

Analysis/desig of ligands to bind in newly designed active sites

I design new chemical compounds and your software is very useful for recognition IUPAC Names.

Properties od Materials in Chemistry and Physics

The software will be used for presentation of chemical structures during my course of NMR spectroscopy.

CB2 receptor ligand screening and chemoinformatics

To create and visualize gaussian input/output files.

Standartization of compounds and storage of database of different compounds we are working with. Calculations of aromatic bonds in compounds. May be, calculations of some properties (in future & if available).

thanks

The ChemAxon software will be used to develop applications for chemoinformatics and pharmacoinformatics analysis of physical properties involved in mediating bioavailability. The development of these applications will take place within a drug discovery training environment and can be used to educate trainees in the area of chemoinformatics.

will be using them for organic chemistry classes on campus

I am a PhD student at TU-Delft located in the Netherlands and my advisor is Professor Gary Amy and co-promoter is Professor Hans van Dijk. I would like to use this software to calculate the number of double or ring structure to compare with the model called BIOWIN (US EPA) which is the model to predict the biodegradability (QSBR). I am trying to find all physical chemical properties if there is any correlations between the biodegradability and the phsical chemical propeties. I believe there are some connection such as aromatic structure won\'t degrade as much as aliphatic structure. I also MW might be relate as well. I have run 160 chemical compounds with BIOWIN and I am trying to corrlate with physical-chemical properties of the chemicals, especially in topology. It is very diffcult to find the number of each ring and different types of bonds for 160 compounds. Please allow me to use this software and of course I am going to put the reference in my paper. Thanks!

surface analysis of polyester

I use MarvinSketch to draw molecule to perform docking studies with AutoDock. I\'m interest on anti-HCV compounds.

My subject is Crystallographic Computing and I need a program (running on linux system) to build molecules to import in my program.

I have just started working on crystallography after 20+ years in superconductivity. This field is fairly new to me and I am currently evaluating software to be used in this new activity, with preference to multi-platform packages that run (also) under Mac OS X.

Simple molecular graphics for use in publications and (eventually) thesis. Will need basic functionality comparable with chemdraw, for example, converting name to structure and vice versa.

Both project and teaching is involved with drug design by molecular modeling that have to use MarvinSketch for predict the structure and thr properties of each compound.

doing project on qsar analysis and required for calculation of some critical descriptors

I am gonna teach molecular modeling.

Examining Metabolite structures.

create a chemical database for research, for student draw the molecules and stock them in the database, especially for searching the existence of substructure of a molecule with Jchembase, and then we want to create a database for spectral of molecules,too

Drug design, docking, screening

Fo Doing research and teaching in the field of medicinal chemistry

Studying the permeability of ionizable and non-ionizable compounds through biological and synthetic membranes and constructing models to predict their peremeabiltiy using pKa, LogP and LogD values.

Currently I would like to use the Marvin tool for cleaning structures in Molfiles and converting them to InChI.

I am looking at downloading a sample of the academic software for chemistry to screen it for suitability for use in secondary schools in PNG. Thank you. If the curriculum team approve the software, it will be used in computer labs in schools. At present there is no viable internet access for the vast majority of schools in PNG.

We would like to use KCluster package for clustering a database of compounds and perform shape matching VS. We are working on virtual screening for finding novel AIDS entry inhibitors.

study reaction of polimer

ChemAxon Package will be used in teaching the course \"New Informational Technologies\" for organic chemistry students.

Preparing exams, work sheets, handouts and posts to put on my website, fbanks.info. I may promote it to students if it is good. When I know what the software can do I might be able to add other uses.

The dissociation mechanism of small molecules analyzed by Mass spectrometry

My research involves studies of molecular interaction with biomolecule. I would like to try this software for visualizing those interaction in the 3D spaces.

By far my interesting is only on the organic reaction pathway and trying to evaluate the Reactor in your products.

Strucuture properties relationship of peptides. Drawing peptides and organic structures, calculating properties such as pKa, pI, logP, charge, mass,..

- teach grad. students ab-initio techniques research on organic semiconductors

General drug discovery applications with respect to the development of antimicrobial peptides as therapeutic agents

Library diversity assesment, QSAR model development, and virtual screening. No current implementation aims. New to ChemAxon products.

organic chemistry, medical chemistry.

teaching: for chemoinformatics educations in our department. reserch : for development chemoinformatics tools.

antioxident in polymer.

As an aspect of my diploma thesis, we are planning to set up a wiki-based eLearning system for students working in molecular modelling. Some functions of the Marvin package e.g. the conformers functions seem to be very attractive. Maybe we will have a closer look on the webbased solutions Marvin offers.

Teaching in secondary school. Creating models organic compounds of all kind for pupils to name and recognise .

I am beginning lab work in organic chemistry and therefore need software to be able to create research and documentation papers. Of course, your software will also be helpful - and probably indispensable - for the further course of my studies. For my lab work I mostly need to be able to create chemical structures of molecules, which I can\'t find as freeware for my Mac, but a database and advanced simulation software could make things a lot easier for me, too.

We are testing software to visualize, calculate structures and analyse molecules studied also by NMR

QSBR of ionic liquids

I am working in structural bioinformatics and i will be in need of generating lots of conformers of the small moleulces and working in the dynamics and soem cheminformatics works too. so the tool form chemaxon will be of useful to my research work.

Testing purposes in generation and standardization of HTVS libraries in the Fight AIDS@Home project.

We are applying a fragment-based approach for hit identification via saturation transfer difference NMR and surface plasmon resonance.

Using new media possibilities in chemistry teaching.

I am developing a chemoinfomatics module for a medicinal database, for that i require Marvin

The program will be used to draw structures for the practical course in organic synthesis.

we develop svm algorithm to predict active agents.

calcul logP

ENVIRONMENTAL SOIL CHEMISTRY, SOIL SCIENCE 321 AND SOIL CHEMISTRY, SOIL SCIENCE 621 PREDICTION OF ENVIRONMENTAL PROPERTIES FROM MOLECULAR STRUCTURE.

To calculate logP, logD, pKa to predict ADMET properties

Undergraduate Student - Biology and Biochemistry

teaching of Organic Chemistry for about 30 students

Theoretical description of the tautomeric equilibrium primarily in the gas phase.

Entering compounds into database

I will use the software to draw structures that will be used in teaching materials and to aid students in learning to draw structures using Marvin.

for the complete advancement of students through chemistry

The package would be used to teach stereochemistry, structure modelling and all other areas which may it may be useful for.

Wish to use in my course ChBE 734, Molecular Informatics.Plan to use Marvin Sketch for structure drawing, generation of SMILES codes and other representational formats, and to do simple property calculations (e.g., logP).

Students need to word process reports in organic chemistry. In one exercise, students are asked to redraw hand drawn chemical structures using a chemical drawing program and then asked to copy/paste their images into a MS Word document template. PC users in our lab are currently using ISIS-Draw and ChemSketch. Free chemical drawing programs for Macintosh users are not ready available. Mac users are using MarvinSketch with limited success because the \"save\" function is inactive without the license key.

Chemistry of boronic species and uses of them in Cross Coupling Reaction.

- preparation of organic chemistry lectures - preparation of laboratory instructions for students - chemical calculations

visualisation of chemical structures

Hello, I am currently in the process of assembling a small library of molecules that modulate lipid bilayer material properties. Then I am going to see I can find a QSAR between my molecules and their membrane modifying properties. I am hoping that I can use you’re software to help me create and manage the compound library, maybe even generate the descriptors though you’re Calculator Plugins. Thanks, - Helgi

for molecular simulation and related research.

The software shall be used for performing certain tasks of chemoinformatics.

Chemical modelling Naming QSAR Computational chemistry Drug design Teaching some theoretical aspects of organic chemistry Stereochemistry

Simplifying the analysis, graphical representation and organization of chemical structure files, with specific emphasis on molecular dynamics simulations of organic molecules under high temperatures and pressures. I would like to apply for an academic licence so that I am able to introduce colleagues to this software on a less time constrained basis to see if it would be valuable in their own research (all of which is academic and non commercial).

we appreciate your offering these great software free to use. we use the software to build molecule model, to draw the result and in the future, we hope to do drug simulation

I am working as a TA for a pharmacoinformatic class. I found this software on the web and think it will be great help to explain the structure and other physical chemistry property during the class.

This software will let us to understand the chemical structure of many small molecules which are potentail candidates for a binding with a specific receptor.

Molecular Structure and 3D Modeling Materials Science Molecular Dynamics and Conformers

Virtual Screening for LpxC through "Basic Patch"

I am looking how to calculate pKa of stiryl dyes. Your program seems to provide a way to estimate pKa.

Bioinformatics course in the Department of Pharmacy

I will be using the software in order to get a better understand of the chemical structures of the compounds I will be looking at (I.E. 3-D).

Analysis of redox and repair inhibitors of a dna repair protein we are studying for basic science studies. Would like to find additional molecules for academic analysis.

Klustering & virtual screening

I have developed a novel in silico screening technique, but I need to do additional searches (Markush,etc.).

Virtual drug screening

To study some protein ligand binding structures

calcium channel antagonist

Wish to use in teaching medicinal chemistry, other I need for searching for the most stable conformers, and predict stable form in develop chromatography.

use in conjunction with chemical inventory for health and safety purposes at the Unviersity of Kent/Department of Biosciences JChem JAVA library and the Marvin applets

We are setting up a College-wide centre for drug discovery. We need a chemoinformatics system to cover registration of compounds, obtained both commercially and from Imperial\'s chemists, as well as tracking compound testing, carried out in our screening laboratory. We supervise a number of PhD/MRes students whose aim is to discover new drugs for a wide range of clinical implications and they will all be taught to use the software. Imperial also runs a 4th year undergraduate course in Medicinal chemistry.

We are screening libraries of small molecules for inhibition of Mtb. We want to search for similarities between hits across libraries, calculate physical properties of any hits and compare structure and physical properties of hits vs non-hits. We would also like to compare our compounds of interest with published compounds. We will soon publish the results of our screening program

computer-aided drug design lead optimization search drug candidate

My investigation is relating with QSAR modeling. In our work we need to use several popular public databases of bioactive molecules, which have errors in structure representation or have inorganic compounds or mixtures. Several approaches can be used to rapidly identify and filter out the inorganic compounds or mixtures. In addition we need to make structural conversion and cleaning of a data set.

Our research group work in the field of computer-aided drug design inside the "Universidad Central de Las Villas". We use both ligand and structure-based drug design tools for the prediction of several pharmacological properties, as well as in the research of new leads compounds with various biological activities. We plan to use JChem for the management of databases, properties calculations, pka calculations, protonation states asigment and several tasks needed during the drug design process. ChemAxon software will be a very good alternative to the very expensive commercial softwares to which we have no access since, although having more than 150 publications in the WOS journals our financial support is limited.

I would like to use the program to calculate physical-chemical properties in some QSAR studies.

Teaching basic inorganic chemistry. Teaching pKa concept of organic acids and humic substance.

I am currently doing QSAR studies of Cannabinoid 2 ligands and would like to use the JChem Excel Plugin to store SAR data.

This software will be used to generate tables of lead compounds in an SDF format from a high throughput screen.

In my institution work with chemistry of proteins of parasites of medical importance

we are synthesizing new chemical entities and checking their activities. now we plan to do qsar 7 molecular modelling of compounds. thats why I need it.

Optimization of pharmaceutical dosage form. Active ingredients and esxcipients characteristcs via molecular modeling. Data-mining procedures with use of artificial neural networks.

use in ligand receptor research

I\'d like to view viewing lipid structures with sdf files with the general aim of developing tools for lipidomics research

Research of the atmospheric degradation of aromatic hydrocarbons

Drug Discovery and Design

for a presentation

Implementation Aims: (1) Show students chemical structures with the ability to have them in motion. (2) Allow students the opportunity to create/draw chemical compounds; allow them to see ionic compounds versus molecular, why/how valence electrons "work" in relationship to bonding. (3) Allow students to see polarity and compound geometry.

We plan on running large scale MD simulations on ~1000 proteins from the pdb and need to parametrize ligands, if present.

Research in pka valeus of medicine in interest

Probe discovery and medicinal chemistry

I willl use all the pipeline to prepare and analyse virtual high throughput screening.

For making a database containing the details about the volatile oils present in black pepper and to display the structures and their conformation of the compounds in the essential oil of black pepper. I want to know the pk values and all about the structure.

Creation of web based databse and interface.

Structures presented in course taught in spring semester: Biopolymers

isomers structure

To draw derivatized dye molecules used as photoalignment layers for liquid crystal devices.

Preparation small molecules for docking

Utilizarei o software para pesquagem molecular e interações entre moléculas de fulerenos e grafenos.

After a preliminary evalutation, the software will be used in the following courses: a. Bioorganic Chemistry - degree in Industrial Chemistry, University of Bologna. b. Products for the Farmaceutical Industry - Master in Industrial Chemistry, University of Bologna. In the first - level degree the package will be mainly used for molecular drawing and visualization. During the second - level degree, it will be experimented toghether with other applications already in use (Isis Draw, Argus Lab, Swiss PDB viewer and AutoDock) for a rational approach to drug design.

The scholl parcipates to NJ chemistry Olympiads. One of the events requires building molecules from scrathc followed by energy minimization. Aother application will be searchong for the most stable conformer in cis-trans isomers.

We are studying the self-assembly of biomimetic oligomers. These are synthetic peptide-like molecules that con fold into specific shapes, like helices and sheets. We work with University of California, Berkeley students and post-docs to design and synthesize new molecules. We want to use this software to help predict the conformation of the oligomer chain.

I would like to use this software to determine bond distances between atoms in various types of molecules. This information will be used to estimate the number of molecules capable of fitting in the hollow core of a protein scaffold that could potentially be used for drug delivery applications.

I am a chemistry student and I think that using the software provided by your company would be invaluable in its benefit. I would use it as a means to further my understanding of chemistry and as research for school. I would really appreciate the use if you could send me the license keys.

Comparison of databases

pharmacophore development and comparison with potential molecules with activity and affinity to specific biological targets

Wish to use Marvin to generate conformers of small molecules and peptides.

I will first evaluate the softwares for teaching and I will then extend to students and, maybe for research

The software will be evaluated for use in a number of courses and for research. ChemDraw is currently used as individual licenses for research publications. The Department will evaluate available software for use in the curriculum.

To be used for generating structural information about a drawn compound eg SMILES, InChI, and Mass

modified bases molecular dynamics simulation. Charge and electronegativity calculations of modified bases

I want to evaluate tools for teaching students in molecular-, biochemical and Computational chemistry courses.

I would like to research the kovats number index.

We are analyzing the effect of special cytochrome p450 enzymes on various diseases. So the metabolizing of special substrates which also can act as competetive inhibitors are studied. In silico determination of these interactions would be first clues for further investigations

Basically, students of the 7th to10th high school grade are very interested in scientific lessons. However, this reverses during the higher secondary I level, especially in chemistry and physics. At this time, a great portion of the pupils turn away from chemistry and physics. Because of the abstract content and lack of naturalistic teaching, most of them sense lessons in chemistry and physics as too difficult to understand. Since both, boys and girls, deny scientific education in an equal degree, there will be no real explanation for this global rejection. Consequently, most students decide against taking advanced courses in chemistry or physics in the secondary II level because of the fact that chemistry and physics still have the reputation that the educational topics that are dealt with in these subjects are only for experts or a small amount of gifted students. Through this electoral behaviour many students make far reaching vocational choices: Appealing professional fields of so-called \"hard\" science and technology” will usually not be considered. NAWI lessons offer a possible stage or platform to change this general attitude of many students. The most important part of the NAWI tuition is the teacher, who has to show a high level of personal commitment because he/ she has to impart knowledge (the content of the lessons) and encourage the motivation of the students. If you are interestet in our investigations, you can send me an email then i\'ll give you a short document (3-4 pages) that discripes our projects, aims and results

I work on virtual screening for drug discovery using grid infrastructures. Taking into account the huge amount of data to analyse, I would like to use your tools for my post-processing analysis to cluster thousand of compounds and extract chemical features. Your software will be an added value for our data analysis. Moreover your tools will be used for databases preparation before the calculations.

To discover new chemical space by creating natural product like combinatorial libraries that will aid in the discovery of chemical probes to study cellular pathways.

generation of 3-D instructional video for steochemistry and conformation lectures

I would like to use the software in my freshmen chemistry class. It will be use as a modeling tool mainly.

My research is on the developpment of pesticides analysis

Green Agrochemicals

Mainly use to draw structure of antibiotics and learn more about these property by using calculator plugins

The software package will be used for our research work i.e. Design, synthesis and Development of novel anticonvulsant and chemotherapeutic agents based on nitrogen containing heterocyclics and their derivatives. Almost all studies related with molecular modeling & conformational analysis will be done using the package.

In my dissertation in drug dicovery field, I need to manipulate small organic ligand for then submitted in MD and obtain binding affinity data.

Research of chemical behavior of molecules by data mining solutions.

i want to use the software to simplify the concepts based questions in stereochemistry

To study organic cation transport in different pH

My project is looking at photochemical parameters for examining the efficacy of UV light as a treatment mechanism for removal of pharmaceuticals and hormones from drinking water. One important parameter in the efficacy of UV light for treatment is ability for each contaminant to absorb light. This is pH dependent if there is a protonation site within the chromophore. For these compounds, it is valuable to know the pKa. Although experimental measurements are being made for these compounds, I would like to include some pKa calculator values for comparison.

i am writing my bachelor thesis and need to convert moleculs in mol format to their corresponding iupac name. the goal is to check out the results of a fingertprint analysis of the structures.

I am an undergraduate Biochemistry student working with Professor Mark Meyerhoff in an attempt to develop thromboresistant NO releasing/generating polymers for biomedical sensor coatings. We are employing LbL construction techniques using various polyelectrolytes to immobilize compounds containing catalytic substrate on various polymers. I am NOT applying to download your software on behalf of my research professor or my department. I will be the only user and my intent in acquiring your application is mainly to be able to visualize various molecules (mainly organometallic compounds such as diselenide species) for my own information purpose while working on this project and to be able to access information such as pKa predictions using your various addons. I will only be using your software while working on my current research program described above in the coming months.

for mgr

for teaching

To write report

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- research in the field of pharmaceutical chemistry and molecular pharmacolgy, mainly concerning inflammation/antiinflammatory drugs, cancer, natural compounds and molecular gender medicine - assistant teaching of pharmacy students; supervision of diploma and bachelor students in our lab; practical courses, workshops and lectures in pharmaceutical chemistry and drug analytics

I graduated korea university with MS majoring in environmental soil science. I teach college students about general chemistry, analytical chemistry, etc.. I want to show chemistry structure and other chemical characteristics to college students. So I beg you to use this software.

As an organic chemistry instructor, I intend to use Marvin Sketch to produce structural formulas for use on exams and in classroom presentations that are aimed at teaching the reactions and reaction mechanisms for the common functional groups, IUPAC nomenclature, and the various forms of isomerism. If the software could be loaded on select computers for student use, it would allow students to further explore and test themselves on all of the concepts mentioned above. It is also expected that students could make extensive use of the software to produce very neat and easy to interpret structural formulas for inclusion in their lab reports.

Generation of 3D conformations of molecules, graphical representation of molecules and complexes, structural searching.

A number of cellular oxidation and reduction pathways rely on the relay of electrons between pairs of cysteines and seem to be controlled by the specificity of intra- and inter-protein interactions. Many enzymatic pathways describe a conserved thiol-disulfide exchange mechanism to transfer disulfide bonds between separate components of the cellular redox systems. In addition to these inter-protein transfer events, eukaryotic and prokaryotic pathways share mechanisms for disulfide-bond transfer between several pairs of cysteines within a single protein. For our research work, we focus on enzymes in which cysteines lie at the heart of the catalysis mechanism and on the oxidative folding process by which a protein recovers both its native disulfide bonds and its native structure.

Research in sulphonamides with pharmaceutical activity

Computational chemistry is one of the fastest field of chemistry. Inasmuch as cheaper than laboratory research, this field also shows high accuracy and precision to experiment. Moreover, in the QSAR booming, this field is used widely of any other fields of research and researchers. Consequently, any suspended programs are needed in order to produce high quality mathematical calculation like charge, topological, etc. This field is also exhaustive in student making their \"dream of chemistry\" clearly.

Calculating molecular properties (and its modifications) before performing actual CE experiments in order to determine optimal separation conditions thereby decreasing method development time.

Organic Structure

Teaching Chemistry to Year 11 and 12 (High school) students. Have found this tool very useful over the last 6 months, and using it has greatly helped the students understand their chemistry.

chemical drawing and stereochemistry, application of chemoinformatics, searching in chemical databases, integration of chemical information into other programs, 3D alignment

The aims of our research are to learn more about memory formation process. We do this through drug design and organic synthesis. We love Marvin SKetch for this reason - it is easy to share files and paste them into powerpoint for presentations.

We would like to evaluate your tools for QSAR research on membrane transport. Predicitve toxicology is also taught to some extent at our university.

In the department of Chemical Biology at the Netherlands Cancer Institute we develop tools to probe protein function, with an emphasis on the development of diagnostics and therapeutics for cancer treatment. Small molecule profiling is part of this effort. We aim to use Chemaxon tools to model and profile lead structures resulting from screening campaigns into their target proteins.

molecular modeling, model builder calculations properties of structure prediction of properties

used to sketch small organic molecules for use in docking applications

Pharmacy students will use the software to evaluate the protonation of drugs at a certain pH. This wil have a huge impact on analysis (extraction, HPLC, TLC, etc), bioavalabilty, drug formulation, solubility in different solvents, etc. Your software is great in showing where (de-)protonation occurs in the molecule and the consequences for logP/D. Also the molecular dynamics tool will be used to show students the dynamics of drugs in solvents.

Used as part of our Community Structure Activity Center at U of M. We are using the FreeWeb applications currently and this license will allow me to beta test code implemented on our website and help with potential additional functionality.

To calculate molecular velocity in capillary electrophoresis

We are looking at the physiochemical properties of several essential oils to determine the reasons for their variance in antifungal abilites.

The software will be used in association with CHE 321-322 out sophomore organic chemistry course. We have and active discussion board and we want students to be able to post graphics from a convenient source. When implemented software access will be from the course website at: http://www.ic.sunysb.edu/Class/che322jl/

The research is devoted to in silico early drug discovery in the field of neuroidegenerative diseases (transmembrane receptors). This software will also be used for the educational purposes of in silico assisted drug design for graduate students. PS Please contact me by personal e mail, the department s contact can be rather slow, not answering or loose your emails.

We are currently developing an artificial chemistry that uses models of real atoms in order to obtain clues about the origin of life.

academic purpose

Polymer Modification for pharmaceutical uses

Computational medicinal chemistry

Primarily interested in pKa values.

Currently, we teach a course in computational chemistry and drug design. We are implementing some QSAR strategies and would like to include Marvin a JChem in our course. We have approximately 270 students in each of the 4 years of the undergraduate degree course. We are hoping to include such things as homology modelling, and docking simulations as well as pharmacophore perception.

SYNTHESIS OF ISOCHROMANE DERIVATIVES.

Our use of the JChem package will be mostly limited to the jcsearch program for SMILES comparison. We would like to test its ability for detecting relationships between PDB molecules and known drugs.

I\'m not really sure what I can do with this but feel it will be of great use in teaching our undergraduate students in the Pharmaceutical Chemistry degree. In research we use many different biophysical techniques. A building/visualisation tool will be of great general use.

Integration into small screening unit with the aim to drive chemical genetics research.

Drug target design

I recently had to reformat my hard drive because of a computer virus and I therefore need to reinstall ChemAxon. I would like to continue to use it to predict pKa values and as a chemical structure editor. I have submitted a paper, which cites ChemAxon, but it is still under review. --------------------------------------------------------------------------- At this time, I would like to use Chemaxon to predict pKa values of compounds identified in a high throughput screen.

Red/Ox Enzymatic activity fundamental studies and protein immobilization on nanostructured surfaces to new generation biochip development.

our lab focuses on finding and synthesizing small molecule probes to affect biological systems and disease mechanisms. We would like to use the academic package in our efforts to synthesize our hit compounds as well as compound libraries for high throughput screening

We are developing a protein-ligand complex database.We are investigating the protein flexibility problem currently based on this database. We intend to use this package to manage the ligands, storing, editing and searching. We want to set up a webpage to provide our database to public use for free. The JChemWebServices, Marvin and some other softwares included in this package will be used to build this webpage. Thanks.

I am teaching Organic Chemistry for college students. Programs such as Marvin Sketch will be very useful in teaching them chemical nomenclature and organic reactions. I am also part of the Natural Products Research Group of our institute where organic reactions of our studied compounds are necessary for publications and presentations of our research.

We have a med chem project running in our lab. We will primarily be using Instant JChem for maintaining a database of synthesized compounds with reactivity and toxicity information.

I need the Java API that takes in a SMILES string and returns various properties of the compound. Right now our immediate need is to calculate the logP values for all compounds in our database but we will also need it in future to calculate values like Pka, logD, Molecular formula, molecular weight, structure, etc. of any given compound.

I am developing profiling and quantification methods for glycosphingolipids. Therefore, I need database for figuring out the characteristics of each molecules.

I am attempting to evaluate this software as a substitute for ChemBioOffice/ChemBioDraw as an aid to visualization of organic and biological chemistry.

For use in my study

Academic research in organic chemistry (synthesis of azaheterocycles)

Here, in our lab we are doing the lead identification and virtual screening studies for some potential targets. The main startegy which we follow is QSAR.

the HT-TDS carries out compound screening using high content screening as core technology. We have a collection of 40000 cpds that need to be kept in a database. Hits resulting from screenes need to be evaluated, similar compounds within the collection determined and physico chemical properties evaluated. To this end, we would like to use ChemAxon tools.

To have estimates of physical constants/parameters of various molecular structures.

I utilize Chem Axon software, particularly Instant JChem, JChem for Excel, Calculator Plugins and the LIbrary analysis package for analisys of small molecule libraries we utilize in our virtual screening efforts and our NMR based screening efforts.

Teaching - Use applets in class websites (through blackboard hopefully) to expose students to chemical structures (organic) and macromolecular structure (biochemistry). Also, the Marvin applications will be made available for students use in the Chemistry computer lab for outside class learning.

I am a organic chemistry student and need a good chem. suit.

Draw structures and compute properties of small molecules

preparation of structures for documents prepared for students

Investigation of the monomers and conductive polymers properties.

JChem will be used to store and query libraries of commercially available compounds

We are investigating the effects of purine-based drugs on ion channel activity. This software will be used to help us examine the molecular properties of compounds found to affect ion channel gating. This is a very new area of research for my lab and I am searching for a software package that is easy to understand, but sufficiently powerful to allow me to gain molecular insights to efficiently generate more potent analogs. We will be testing the drugs on voltage dependent calcium channels. Our recent paper in J. Neurochem (105:1450, 2008) was our first on drug structure-activity relationships.

I am interested in seeing if and how this software will assist our studies into the design and synthesis of organic molecules.

I want to calculate the pKa of proteins and atom charge of protein at different pH conditions by this software.

Will be used to inspect structures and generate multiple conformers for ab initio optimisation.

Forensic analysis of archtectural paints using Raman spectroscopy Raman spectroscopy applied to the forensic analysis of trace evidence The chemistry and molecular interactions of pigments in paint

JChem Base used for viewing/searching chemical databases.

I am a student in The Institute of Chemical Technology in Prague and I am writing a Master thesis, the topic is comparison of IJC with other competitive software (Isentris, Chembridgesoft,...). For some tasks I need a license for Markush.

I teach small-molecule conformational analysis in a chemical biology course. I would like to encourage students to look at their chemical inhibitors in 3D and to understand their conformational preferences using the Marvin Conformation Plugin, among other plugins.

Docking and Virtual screening

Research encompasses the use of partition coefficients and ionisation states for the correct liquid chromatographic separation.

Teaching classes in biophysical chemistry and NMR Research on protein-carbohydrate interactions by NMR

For personal use in projects, reports and presentations. i hope to share with my peers my experiences of using this programme.

We intend to use JChem Fragmenter to create fragments from ligands in the PDB to test against their corresponding targets using a novel flexible docking method developed in our laboratory. We also intend to use JChem Reactor with the new flexible docking method to experiment with new combinatorial and rational methods of building potential drug leads. The final aim would be a new fragment-based structural design technique.

3ks

Synthetic Chemistry

Relationship between molecular structures and LC-MS properties of analytes

We are conducting molecular docking study, and need to use marvin to generate different tautomers.

Computation of logP and psa values.

I am looking into using chemaxon to organize experimental characterizations of chemical systems. I currently use ChemOffice, but aspects of it to be confusing. From the description of the database capabilities of chemaxon I think it will be a better fit for my needs

I am using Chemaxon for my research purpose. I am developing the compound library for the my target disease and calculating its various parameters in silico which is ver useful by marvin sketch.

Evaluation as a multiplatform (windows/linux/mac) alternative to traditional chemistry sketching tools (chemdraw, isisdraw..). Initially it will be intended only for personal usage, if the application is found satisfactory it will be introduced to other users to poll their opinion.

http://www.sgc.utoronto.ca/SGC-WebPages/sgc-toronto.php

The SMDC is an academic screening center at the University of California San Francisco. We intend to integrate JChem Base with our existing chemical inventory database and nascent web application, and use Instant JChem to analyze hits and provide a foundation for medicinal chemistry.

Development of new gadolinium contrast agent for MRI, conformationnal calculation, NMR coupling and spin-orbit properties calculations.

As a student it is absolutly necessary to have a powerful tool to include chemical structures in presentations, papers and protocols.

Investigating the geometric properties of ligands that are used for structure based virtual screening.

New beta blocker synthesis

Drawing and calculating molecular properties

Infrared Specctroscopy of complex compounds at very low temperature

The software will be used in a course on application of computer methods in Chemistry. Students will use the software to sketch molecular structures and store them in various formats (e.g. molfile, sdf, smiles and inchi) to introduce to the various methods for computer representation of molecular structures. In a topic on molecular modeling, the software will also be used to view 3d structure models and generate structural descriptors from the models. The descriptors will be used in the estimation of molecular properties (basic QSAR).

I plan to use this program to draw structures and view them as 3d models.

fluorine chemistry

Organic Chemistry coursework teaching.

self learning

I would like to use your software to teach basic concepts of molecular modelling including physiology based pharmacokinetic modelling at our university. In order to estimate pharmacokinetic properties of chemicals, students will have to perform physicochemical calculations for the compounds of interest.

identifying the novel substrate of enzyme

currently I am undertaking my external placement as an affiliate graduate student in UCSD and particularly in Phi Bourne\'s group. I need this software package to measure some chemical properties of drugs, like the logP and logD values.

I am especially interested in the combination of ChemAxon software with the JChemExtensions in KNIME, because KNIME is used extensively in our working group for setting up of eg virtual screens and dockings and ChemAxon tools seem to me as very useful additionaly option.

The Mission of the DDC is: To translate the wealth of Imperial’s healthcare-related research into drug discovery projects and ultimately new medicines. I'm responsible for the Medicinal Chemistry strategy of the projects we are involved in. I find ChemAxon software ideal for drawing, visualising and manipulating structures.

- analysis of our inhouse dataset of biomolecular contacts - comparison of protein-protein and protein-small molecule contacts

For research tool and teach computational chemistry

sorting and searching of databases of chemical compounds to determine structure/activity relationships for in vitro testing to prevent protein aggregation in various disease states in support of NIH grants. PhD students will be taught to use the software for handling data germane to their projects.

I\'m trying to encourage students in introductory organic chemistry to become familiar with structure drawing programs as a both a pedagogical tool for teaching Lewis structures, and to help develop good chemical communication skills.

I am working on the reactivity of organic molecules on surfaces. The software will give me a first step in the calculation of the molecules structure and atomic charges. I also teach atomistic and molecular structure at the university, the software will help me for redaction of exercises for students.

I am using Genetic Algorithms to try and predict docking scores for HIV tar, I use small molecule descriptors as the values in my Genetic Algorithm.

Provide students with visual representations of molecular structures, particularly in their 3D conformations. Acid and base titrations will also be helpful in computer simulated visualizations. This in turn is helpful in understanding the concept of pKa, Henderson-Hasellbach theory, etc. The free resources offered by your company are advanced and comprehensive for such teaching purposes.

research structure and function of insulin-like molecules. I chemically produce these molecules including natural and non-natural amino acids and analyze the 3D-structure by NMR. For this purpose I would like to use the MarvinSketch option to produce non-natural amino acids for deposition in the protein databank

I am a student doing research on finding the new ways to make drug designing more efficient and easy which can be used by any person by following some principles which will be very beneficial in the field of drug-designing and drug discovery.

Hello, i would just like to check out IUPAC-Naming-Conversion of ChemAxon in a demo application! There is already a thread, where you can find the demo code. http://www.chemaxon.com/forum/viewpost17648.html#17648 But the MolConvert-Function does not run without a valid license file. First we only want to test the converting-feature described in your forum (link). Then we can decide for further steps. So please send me a licens file to andre.hass@quattro-research.com and information where to put it. thanks in advanced André Haß

Forensic Chemistry and Toxicology

MICROFLUIDICS AND NANOFLUIDICS

Modifications of drugs from their database form to their biologically active form.

Natural chemistry

teaching of basic chemistry

Our study is about mechanism of interaction between protein and organic compound. We perform the site-directed mutagenesis of protein. So we want to know the molecular surface of amino acid, and use this software to try to explain our results of study.

Structure to smiles, calculation of pka and logP. Structure drawing.

Instant JChem shall serve as a database server to store the structures (including identifiers and characteristics) of peptides and macromolecules which are derived from a combinatorial synthesis platform.

Determining chemical and physical properties of small organic compounds that act as calcium channel blockers in platelets.

Design of various synthetic routes for active molecules and active pharmaceutical ingredients

We implemented virtual screening to select inhibitors of Protein-Protein Interactions. During the post-screening period, chemical diversity analysis is necessary. So the JKlustor in JChem Base package is desirable for us. Thank you for your support.

Chemical biology, HTS, compound library queries and analysis.

Evaluating for use in final year courses in application of computational chemistry and rational drug design

Chemical compounds database managment, property prediction, clustering

Protein modification with hypochlorite modified lipids

Teaching of organic and/or medicinal chemistry to students.

Sub Search Exact Search Markush Search

We will use the software for students who choose medicinal chemistry a main focus during their study. Drug candidates which are examined in the work group will be used as model compounds for the calculations with chemaxon software to check if the molecules are compliant with Lipinski\'s rule of five...

Software will be used to complement our structure based drug discovery program to identify novel target ligands.

synthetic porphyrin

synthetic porphyrin

Computer Aided Dug Design

Structure Drawing in the discussion section in order to make my presentation clear.

Please pardon it though there might be a strange expression because it uses the machine translation. I am researching concerning the synthesis of the new extraction reagent. An appropriate design of experiment is expected to be able to be constructed by requesting a value calculating chemical before chemical physical properties of the new extraction reagent (for example, logP and pKa) are measured.

The software will be used to calculate the phramacokinetic properties of small molecules.

In silico screening of drugs. Pre-filtering of large libraries. Calculation of physicochemical properties. Browse and visualization.

Teaching basic pharmaceutical sciences, Structure Optimization of Drugs with Marvin System for QSAR study

Drug design

I will be using the Marvin calculator plugins to calculate the chemical properties of a series of natural products in order to compare their properties to FDA approved CNS-active drugs.

We teach general chemistry for pre-university students and university students in their first or second year studing general chemistry, introduction to inorganic chemistry, introduction to organic chemistry.

for teaching implementation

i am having a project for which i need this software.......

I work as part of a team at Cambridge University carrying out research into the potential of inhibitors of a protein-protein interaction for the treatment certain human diseases. We intend to use the Chemaxon database software to store biological and other data obtained on our compounds and to share this within our project team (who will be separately registering for the academic package).

Need to calculate pKa values and other parameters of compounds we use to do neuroscience research

Cheminformatics & Computational Chemistry research. Calculations of molecular similarities and physicochemical properties, enumeration of chemical libraries, storage and retrieval of chemical structure collections, etc.

I want to use this software to show students about the 2D and 3D chemical structure ,show them the meaning of the logP,logD,pKa and other Phisycal Chemistry Knowledge.

Try to evaluate the applicability of the tool on the study of metabolic pathway completion and study the evolution of pathways.

drug design of new drug entity.

I usually attend meetings frequently with my supervisors and collaborators, national and international conferences and i need to present my results in those meetings, as recently i bought MAC to have a better control on presenting my data and results, so need a chemistry software that can go along with it, though other softwares like ChemDraw is available under institutional agreements but its only for windows, i downloaded Marvin beans for MAC and it has very interesting features, but to get full use of it i request for single user license, I will send you the publications and documents those will have structures drawn in your software as i will get them completed, more over i will acknowledge ChemAxon in my national and international presentations and posters.

I will use Marvin primarily in my Advanced Inorganic Chemistry course, as well as my Advanced Physical Chemistry course. Marvin will be used to quickly and cleanly generate structures that can be imported into the program Avogadro.

Visualisation for molecular structures, tutorials, prediction of molecular attributes

In teaching Students completing their senior level research projects and graduate students will use the tools to calculate parameters of molecules including but not limited to Polar Surface area, cLogP etc. In research, these parameters will be used to assess the drugability of my compounds compared to other known ligands for proteins.

Getting molecule properties from structural information.

This software will be implemented through the BlackBoard Virtual Learning Environment and made available to those students registered on the MChem One-Year Placement Distance Learning Course which will be offered to third year students from 2009.

Trying to determine Log D values of theoretical compounds in order to determine the range of compounds to synthesize to test in vivo.

For designing combinatorial Libraries of G-protein coupled receptors. This will be for use in virtual screening experiments and later organic synthesis of selected hits will be possible.

To predict the physical property of chemicals and manage chemical databases

Veranschaulichung chemischer Moleküle

We are screening chemical compounds to search hits for cure of cancer. It would be helpful if we can get the properties of compounds from Chemaxon packages in our cancer research.

calculate and research charged states of drug molecules and model permeability to cell permeability.

We teaching engineering chemistry for engg. students. also doing for chemical engineering graduates, organic chemistry, physical chemistry, analytical chemistry. I am working in the field of Liquid Crystals

Molecular modelisation

ligand protein interaction

To train students in the use of chemical graphics software and low level computational analysis tools.

3D structure visualization

at present I am working on proteomics.my work includes the evaluation of an antigenic protein for vaccine and drug target studies. for the data analysis I use multiple biological tools and for drug docking most of the tools require 3D structure or pdb file format which makes analysis complicated because pdb files for all the drugs are not present in the database. for this reason i was looking for such softwares which can import the 2D structure of the ligands and can convert them into 3D /pdb format.

3D molecular database generation, for further investigations.

Drug discovery, chemical data mining, chemical software development

Software is basically used for the Prediction of AMDE properties.

I want the students to use the software for a lab where they determine what physical properties best correlate with melting point. I saw that this free software will allow for calculation of surface area and polarizability. In lab I have the students list a number of properties and after determining melting point we see which properties best correlate. Since this is a first time for melting point determination, many students are surprised that molecular weight has nothing to do with MP and number of H-bond donor and acceptor sites is most correlated.

Mainly for search and simulation of chemical reaction

Charge transfer effect in surface enhanced Raman spectroscopy

Used in teaching of AP senior high school classes

Software will be used to view molecules within my classes. I also intend to use marvin sketch to draw 2D-molecules for use in my presentations and tu print on worksheets. Next step would be to use the software on PCs in classroom for students to draw molecules an structures.

tutoring 1st and 2 nd year students

Use as database ant draw instrument

I wish to compare experimental data with prediction.

The package is to be used to improve instruction of protein conformation.

We used to screen the phytochemical from spices for its biological activity

Use in organic chemistry class and lab.

My research involves the calculation of ligand-protein binding affinities from force field-based simulation. I have to work with a variety of drug-like compounds and currently am mainly interested in your software for PkA prediction.

MYSELF RAGHU KHIMANI.. I M THE PROPRIETOR OF THE SCHOOL... I WILL USE THIS SOFTWARE FOR TEACHING THE STUDENTS BY WHICH THEY CAN LEARN MORE THAN ENOUGH...

Proposed usage to calculate pKa values, to demonstrate different ionic species in aqueous solutions and also non-aqueous media.

My research interest is focused on studying of Interplay between structural, physical, and chemical properties of chemically modified carbon allotrope (carbon nanotubes, graphene, nano diamond, etc.) for constructing new smart composite materials. My few resent publications are listed below. 1. Functionalized graphene sheets for polymer nanocomposites. Nature Nanotechnology, 3(6), 327-331(2008). 2. Preparation and characterization of graphene oxide-based paper. Nature, 448, 457-460 (2007). 3. Synthesis of Graphene-based Nanoplatelets via Chemical Reduction of Exfoliated Graphite Oxide. Carbon, 45(7), 1558-1565 (2007). 4. Graphene-based composite materials. Nature, 442(7100), 282-286 (2006).

Research: Origin of Life, prebiotic chemistry, protocell synthesis, synthetic biology Teaching: Biochemistry, Synthetic Biology

estudiantes demo

to get IUPAC and common name from this software

Structure generation, visualization and conformational search

I would like to use the software of ChemAxon in the classroom, showing existing resources, and above show a link between the content of the classroom with that used in the labour market. I believe that with the full license for the use of such software in the classroom, can improve further the interest of students in chemistry.

teaching a chemoinformatics class to undergraduate students

I want to use the package to identify chemical compounds that could help stabilize proteins to get new protein crystals and structures using Xray-crystallography. It will be used internally for research here at the Karolinska Institute.

For predicting various physicochemical parameters of steroid,piperazine,isosorbide based derivatives

My research work deals with quinazolinons and pyrimidines. We try to create new drug, which posesses antiinflammatory activity

Estimation of pKa functionality for chemical synthesis

We are currently working on visualizing HIV protein crystal structures to better understand mutations.

drug design virtual screening

To be used alongside other software applications in \"CHEM 305 - Computer Applications in Chemistry\' course.

The use of bulky aryl groups with electron density modified by inductive effects in: (i) the synthesis, structural characterization, and reactivity studies of organoantimony and organobismuth halides, and (ii) the synthesis and structural characterization of some transition metal complexes (Ni, Pd) with ?-diimine and isocyanide ligands.

Design of small molecule protease inhibitors

Synthesis of olanzapine analogues

Structure activity relationshiop of a new class of intercalating agents

Calculating thermodynamic properties of compounds

not really using for teaching, but to be able to calculate logP and logD in the lab. IT department has wiped out my laptop and I lost all my chem and bio programs including ChemAxon\'s software. Now I do not know how to re-acquire the necessary activation software

To calculate log P of ionic liquids.

To teach basic principles of molecular dynamics

I am going to use the products to assist me in doing papers, visualizing chemical compounds, and better understanding in physicochemical and physical principles of drug actions.

Within the context of a virtual screening project, I would like to test the protonation state prediction routine of Marvin. In addition, as I recently heard about Marvin, I would like to try it, because I think it would be useful for other tasks in my research activity.

research of new drugs

didactics of chemistry

preparing molecules for MD simulations

The academic teaching license will be used to teach students the correct use of chemical software on differnt operating system like Linux,Windows & Mac. Here Matvin which runs on all is perfect. The Research license will be used for my own doctorate and the resulting publications. I will use it for drawing, calculating some stuff.

I\'m a college student in indonesia, i\'m not researching, i use this applications for studying

Teaching Chemical Informatics as general subject and demonstrated on standard databases like CA, Beilstein or Gmelin and until recently Discovery Gate. Interest to give more attention to further manipulation with primary data with main stress on structure and reaction information.

I will have my students use MarvinSketch to upload problems into my spreadsheet for comparison (SMILES). This will help teach them how to use molecular drawing software that can be used for creating lab reports. I am writing a grant (NSF TUES) that will use MarvinSketch as a tool for a web-browser based assessment tool for the classroom. The purpose of the grant is to use open-ended questions instead of multiple-choice for STEM education. I already have an older license, but I would like to have a current license on file to show the university IT department. Thanks, Arlen Jeffery

The Laboratory for Molecular Modeling (Dr. Alex Tropsha) works mainly on QSAR, structure-based drug design, etc. We use computational software quite a lot.

Distribute data to colleagues. To help me on a easy method to see data for writing my phd thesis...

The package will be used to generate images used in a course on molecular biology and genetics of prokaryotes

I am working in the laboratory of Alex Tropsha, My dissertation research centers on the integration of experimental biological descriptors with traditional computational molecular descriptors to model complex biological processes, and the application of traditional QSAR models to systems biology network simulations. At present, my primary need is for the use of jchemanager, instantjchem, and standardizer to manage datasets for the models I build, although, depending on the success of my development efforts, I may end up implementing some of the work on chembench.mml.unc.edu, which already uses Chemaxon tools on the back end and is licensed by other members of our group.

I really like the MarvinSketch and MarvinView 3D for making visualizations of molecules that we work with in our organic electronics research group. I am asking for the license because I want to try out the conformation plug-in.

Organic synthesization

Inorganic structures characterization

structure analysis of polysilsesquioxane and prediction of stable structure of silsesquioxnae

to use group plugins for the study of various organic molecules.

design of pharmacologically active compounds and chemical-physical properties prediction

Calculation of pKa for small peptides like Glutathion and aminoacids

Research compounds

organic chemistry including polymer chemistry teaching

In our Institute we are doing research to discover new drugs against breast cancer. I received a license for the ChemAxon package (property predictions) but never downloaded because we obtained some commercial packages. At this point I would like to evaluate, and if useful apply, the new Metabolizer package in our academic drug discovery efforts.

the understanding of distribution of charges of resonance.

The Department of Biochemistry at the University of Bayreuth comprises groups working on the structural and functional characterization.In particular, the groups work on signalling mechanisms in aging and disease (Steegborn lab), structural enzymology (Blankenfeldt lab), and protein folding (Schmid lab).A variety of biochemical and biophysical methods, such as protein spectroscopy and mass spectrometry, are employed at the Department, with apromint role for protein crystal structure analysis.

This license request is for using the mview and msketch tools by Prof. Peter Johnson\'s and Dr. Colin Fishwick\'s joint research group at the University of Leeds, UK.

molecular modeling

We develop new compounds with dual activity towards serotonin receptors, thus possesing antidepressant properties.

I am a student of doctoral in chemistry e I would like to use in my research. I am studing medicine\'s electrochemistry.

I need to be able to do the problems assigned to me through AceOrganic... the plugin is needed.

We are a basic research institution conducting research on mouse odorant receptors. We are in the process of screening panels of candidate ligands for GFP-tagged receptors in native tissue, using electrophysiology and calcium imaging as our primary assays. We plan to use the software to draw chemical structures, make physical comparisions between the ligands, and hopefully implement some kind of rational strategy in potential ligand selection. We plan to use the software in two ways. First, we will use Marvin to prepare PowerPoint slides to display odorants for scientific presentations at international meetings and institute seminars. Second, we will use the program as a teaching tool to display structures to rotating students (undergraduates and graduates), as well as to postdocs that will be collaborating on the project.

In this contest my research program will focus on the synthesis of new high affinity receptors ligands.

Pre-university chemistry teaching. Software is important for providing visualisation of organic chemical structures and mechanisms. Some biochemical structures also important - especially conformation/carbohydrates/peptides.

softwares will be in virtual screening and in QSAR.

My research is focusing on the labeling the proteins via cysteine, and am going to calculate the cLogP o the labeling reagnets.

naming of chemical structure by IUPAC for academic publication in international journals

Introductory organic chemistry lecture and lab

We will implement chemaxon tools for our research in supporting the chemical biology research at SGC.

Database generation and manipulation

This program is used to help students be able to draw chemical structures and analyze them.

=> To work on MolFragment for fragmenting molecules => Performe clustering using MolCluster => To work on Descriptor based screeing => Used by researchers and faculties

Want to perform molecular clustering, fragmentation, descriptor based methods, etc

I am interested in ligand docking to ligand-gated ion channels in nematode parasites. I would like to use your software to generate 3D conformers from SMILES strings.

We aim at providing a web service that analyses differences in the physicochemical property distributions of two different sets of molecules . Therefore, we need a plug-in that can calculate MW, logP, HBA, HBD and number of rotatable bonds from two sdf-files. The end-user of this web-service will not have access to the calculated property values for each molecule, but will get summarized information about the differences in the distributions.

Illustrate pharmacologic treatment rationale with logP/LogD curves.

molecular dynamic, optimization of molecules

I will use the software to create and display chemical structures in the Biology and Cell Biology courses that I teach (BSC 2010, and PCB 3023).

Teaching

I intend to use this to learn the various concepts of organic chemistry.

* Would like to perform molecular clustering, fragmentation, etc * Try to utlize and study the functionality by researchers

I am working in LC/MS/MS of drugs after in vitro incubation. I would like to calculate the pKa of some molecules in order to predict their chromatography behavior.

Organic chemistry study

for studying of stereochemistry (drawing isomeres) and calculation pKa of organic molecules

I will use this program to study molecules. I think this programm is very good for calculating isomeric forms. I would be very happy if i get a free licence. Adrian Pritzius

we are interested in performing hts in kinase targets in combination with NMR experiments

Compute physicochemical properties of chemical compounds used as ligands of specific targets. For use in structural biology and pharmacology.

Study about heteroatom chemistry

bioinformatics database

We are developing a prediction of migration time in capilary electrophoresis were the pKa is an important factor, so we need to caclulates pKas for a library.

i am taking seminar on this software to teach our colleagues..

Quick, efficient screening of libraries for rule of 5 compliance.

Use in my PhD on self assembly of artificial DNA structures

I will use this software to convert SMILES strings to precisely defined chemical graphs in an automated fashion. I will also explore the utility of this software for making calls from MATLAB and python to compute chemical descriptors.

Measurement of heavy metals in environmental and food samples.

Self-teaching. Self-update with chemistry softwares.

We are teaching college-level biology and chemistry to our students. We wish to use the software to visualize basic concepts of organic and biochemistry, to let our students experiment with 'building' molecules. Also we would like to use the sofware to visualize proteins and demonstrate heir properties.

Structure based and ligand based drug design; ligands for GPCR targets; optimization and SAR analysis of in-house compounds libraries.

want to determine the logD, pka of the compound on different pH

Tools provided by this software are very useful, especially under linux operating system in order to explain students how to calculate and use Physicochemical Properties of their molecules.

Neuropharmacolgy

Draw and visualize molecules for studying

I would like to use this in order to complete my chemistry homework.

anti hcv drugs

This will be used for undergraduate students in organic chemistry to draw structures for laboratory reports and a preliminary step in preparing input files for quantum mechanical calculations.

The software will be used to teach students taking our drug design course to prepare/analyze ligands for subsequent docking/QSAR analysis. Personally I\'d like to evaluate the software for my own research in drug design.

LogP and pKa predictions. To help for projects in the determination of LogP. Used also for database registration (SD files). Used for teaching with my apprentice lab technician.

PhD on heterogeneous catalysts.

Evaluating for the possibility of using this software as a tool to draw molecules for publications and teaching slides.

Marvinbeans will be used towards and by upper secondary pupils learning chemistry. Specifically it will be used to view molecules in 3D, naming of molecules, identify isomers and simple reaction mechanisms. In addition pupils will use Marvin to solve assignments.

Chemical biology for the purposes of drug design and discovery and probing biological systems, heavily using the following tools: structural biology (x-ray crystallography) protein expression and purification inhibitor screening and development biophysical techniques and method development

I am currently taking my second term of Organic Chemistry. Next semester I will have p chem and Biochem, and I am sure many more chemistry classes to come. I have been using the trial version and there\'s a lot of things I would like to experiment with but cannot do so without the Academic Package. I think this package would help expand on my knowledge and provide me with an additional learning resource and would really appreciate the opportunity.

this software will worked and implementing for visualization and labours of learning in the computers rooms of Chemistry Departament

homology modeling, molecular dynamics, docking (so it is necessary to know the protonation of our molecule, Marvinsketch gives us this information)

The software will be used for comparing the experimental products and predicted products. Outlining the mechanism of product formation. esigning of chemical route for the desired products.

Software will be used to calculate chemical properties of GABA analogues and other molecules acting at GABA receptors eg benzodiazepines, flavonoids. In teaching the software will be used to demonstrate various chemical and physical properties of drugs.

Aspects of my ACEorganic online homework seem to require acquisition of a license.

its for making the students more acquinted with the chemistry by the use of software

pKa prediction using kernel based learning. We use Marvin to compare our results to a commercial software.

Teaching introduction of organic chemistry

I am a PH.D student at University in Tuebingen. My research topic is design, synthesis and development of novel p38 MAP kinase inhibitors (Pharmaceutical Chemistry). For this topic your tools may help me to develop new inhibitors. For example: I would like to calculate logP values and pks-values.

med chem

I would like to use Marvin sketch to be able to calculate logp, logd and pkas of hydroxypryidinones, which are the compunds that my fourth year research project is based on.

At the course of Pharmaceutical chemistry to show pharmacy students an example of chemical compound database with its full functionality (ease of use under Excell interface, filtering and searching the structures).

We are developing a web site to integrate malaria protein data with searches for possibly-associated chemical molecules. We would like to make some calculation functionality available for the selected small molecules in the system.

Main usage will be the maximum common substructure calculation for molecule similarity.

Will use Marvin for calculation of pKa values, needed for LC-MS/MS assay set-up.

Advanced Science students will use tool to create and understand molecular structure for chemistry, biology, and environmental science. We are currently restructuring our department\'s curriculum to foster higher academic achievement for our more advanced students.

Identification, creation and understanding the pharmacophore and applied this method to identified new potential compounds.

For teaching experimental chemist how to use computational tools

Drawing, manipulation and 3D visualisation of organic structures for PhD work. Basic calculations on selected molecules (name, MW, pKa etc...). End-user applications only (no implementation or development activity anticipated).

To create problems and the answers for the problems for the students. Also to right lab reports and formal reports.

I am researching the gemetry og molecules

Preparation of illustrations for lectures and seminars.

The design of fluorescence organic dyes

I will use this program to predict pKa\'s to aid in purification of molecules made against T.brucei, the subject of my Thesis.

I plan to use MarvinSketch to render SMIRKS and SMILES strings into images for viewing and publication. Projects include exploration and machine learning on chemical reaction databases.

To give students a valid picture of how pKa varies with chemical environment

I need this software to assist me to do organic chemistry homework.

Analysis of Chemical Libraries used for Screening

As part of my research program in GVKBIO, I have to use the Markush enumeration pulgin to analysis my synthesised compounds.

chemical structure drawing

I would like to use the software also for teaching and basic research purposes. Mainly for the conformational analysis of organic molecules and for the quick 3D visualization of the most stable conformers of the studied molecules at lab courses. As the software accepts many file types, it is also very useful for the conversion of the file type in which (for instance) the molecule geometry is stored, and thus the creation of the input files for calculation, or the visualization of the result-steps becomes easier.

Mimetics of coiled-coil motif by terphenyls

Povide a tool for students in the virtual tutorials of organic Chemistry

I do research on prediction of binding affinities of small molecules on protein receptors. I try to introduce different protonation states of ligand and see how the protonation states effect on binding. So I need a tool to calculate pka of ligand for it.

Termochemical conversion of solid fuels (pyrolysis). Analytical charactrisation of materials using Py-GC-MS/FID, IR, NIR, Termogravimetric Analysis.

use for reserach

Research on molecular imaging.

Research on molecular imaging.

Research on molecular imaging

Research on molecular imaging.

I teach General Chemistry courses and it is important having a tool for easy and fast molecular drawing. For my research, within my group it is always needed to draw molecules to have starting geometries for further work.

Basic scientific research about drug discovery for graduate study.

need to reformulate a databse of chemical reactions by balancing thier charge equation

I am currently doing research with Dr. Alexander Doemling who has asked me to download this software because it will be necessary for my use in the future. I Currently am doing isocyanide based multi-Component reactions, and am coming up with a project of my own using MCR and looking at creating potential drugs. I need an updated license to use Jchem for excell

The software will be primarily used to gnerate 2D structures form smiles formats. This step is a part of developing QSPR models.

- standardize molecules - databases handling - property calculations...

Searching for new metabotropic glutamate receptor mGluR2 and mGluR3 antagonists and agonists - database search, modelling, and syntheses.

Use for organic chemistry class

Protein structure prediction, Inhibitor designing and Molecular interaction studies

We aim to develop a library of small biomolecules for the treatment of metabolic diseasez.

Would like to test this software package as an alternative to Chemoffice for the preparation of images, primarily for assisting oral presentation of research results.

Phytochemical biodiversity database Metabolomics

My research group is currently conducting research on dye sensitized solar cells. We would like to develop a database of potential molecules to create these types of solar cells. We will include the structures, HOMO-LUMO calculations, uv spectra, etc. We would like to use the Chemaxon for front and back end database development. We are novice’s to database development and implementation and after extensive research into database programs Chemaxon appears to be the best program for to use.

I\'m a Master Student in physics applied to medicine and biology and my work is related to photochemistry reactions in Photo-dynamic Therapy. The Photo-biophysics Lab (http://dfm.ffclrp.usp.br/fotobiofisica) makes research using different optics technicians. In our team there is two Full Professors (Prof. Amando Ito and Prof. Iouri Borissevitch) and one Research Professor (Prof. Luciano Bachamann). This software will be extremely important to our research to study different chemical parameters.

I would like to see the conformation of 9-decyl radicals for illustration purposes in my research.

Synthesis

Would like to use in order to visualize compounds for my Organic Chemistry class.

I am a student in the organic chemistry series, Chem 201-203 and would use to help visualize what I can not fully grasp without seeing in visually in 3-dimensions.

The software provided by Your Institution is going be used to obtain the compoud\'s descriptors that can be used in the QSAR studies. Our actual projects concerns transition metal complexes with possible anticancer activity. Second area of our interest are the compounds with antioxidant activity.

I wish to use the Marvin software to take a molecule and produce energy-minimized conformations in my research on potassium channel blockers. This research involves the computer simulation of how a ligand interacts with the channel.

My research interests are the cellular pharmacokinetics with drug molecules. So, I have to refer to the programs like chemaxon and marvin for the drug molecules. I plug in the parameters of molecules obtained from the programs into our model.

Our lab is interested in the development and use of the tiny nematode worm Caenorhabditis elegans as a chemical-genetic model system. Our overall goal is to discover and characterize novel small molecule tools to probe the biology of animals. To find new bioactive molecules, we screen libraries of small organic compounds for interesting phenotypes in worms. We use both gentic and biochemical techniques for downstream target identification. We have used this approach to establish C. elegans as a powerful platform in drug discovery (see our Letter to Nature - PMID:16672971). Given that we screen large chemical libraries, and endeavour to continue screening new libraries, it is important that we have the tools to interpret, organize, manage, and manipulate chemical information. ChemAxon software provides these functionalities, particularly the JChem plugin for Excel. Your software will not only aid in our research, but will improve the experience of new graduate and undergraduate students in the lab. In the future, we would be happy to cite ChemAxon in all relevant publications.

Research on 5-ring structures in Organic Chemistry

to create new thing which is useful& safe for human being.

For teaching it will be partly used in practice classes. Also in supervision of master and PhD students. For research it will be used as supportive software for QSAR modeling.

I am Professor of Chemical Engineering and Biotechnology and am in charge of teaching some Pharmacology, Drug design and discovery.

I\'m a post-graduate of Guangzhou university of Chinese Medcine.I major in medicinal chemistry now,and I find the software of your company is useful in my field of study.I need the extra function of the tools of the MarvinSketch to do some drug design work.

evaluation basic compound characteristics during Ph.D. work

System Toxicolgy: Compare fields with EU chemicals, like in ESIS European chemical Substances Information Unit.

phD student - chemistry - catalysis

biology and chemistry teacher, hischool

Master Degree in design of bioactive molecules with potential therapeutic interest. Current research on design of libraries of modulators of sphingolipid metabolism.

We are working with some computational methods (mainly inductive logic programming) to predict toxicity in chemical fragments (drug design). We are trying to construct rules between toxicity and some molecular descriptors. So we would like to use GenerateMD (mainly) to generate these molecular descriptors. Thank you.

My research project is related to the virtual screening of databases of small ligands against pharmacologically important protein receptors. The aim is to identify potential inhibitors of such proteins. The research involves: o Sketching, visualising and editing ligand molecules in several formats e.g *.mol2, *.pdb, *.sdf, etc. o Assign correct protonation forms to molecules. o Calculate a number of physicochemical properties e.g. logP, logD, pKa, HBD, HBA, Isoelectric point, PSA. o Comprehensive management of databases of ligands. ChemAxon\'s free Academic Package includes outstanding programs that cover many of the tasks in my research process. Therefore, ChemAxon suit of programs would extremely enhance my research. Thank very much in advance for considering my application. Sincerely, Sergio Mares-Samano PhD Student School of Pharmacy and Pharmaceutical Sciences The University of Manchester Manchester United Kingdom

The NIH Center of Biomedical Research Excellence (COBRE) for Structural and Functional Neuroscience at The University of Montana was established through the Institutional Development Award program of the National Center for Research Resources. The research mission of the Center is to utilize approaches at the interface of molecular pharmacology, synthetic chemistry, physiology, and molecular biology to advance our understanding of the central nervous system, particularly as related to protein structure and function, signaling, transport, and pathogenesis. The Center is also intended to serve as a core around which to develop infrastructure that benefits a much broader range of basic, clinical and translational biomedical research efforts in Montana. The Center is directed by Michael Kavanaugh, Ph.D., and Center investigators include faculty from departments including Biomedical and Pharmaceutical Sciences, Chemistry, Mathematics, and the Division of Biological Sciences at The University of Montana-Missoula. In addition to the Missoula campus, Center investigators are also located at the McLaughlin Research Institute in Great Falls and at Montana State University. CSFN is Supported by NIH Grant Number P20 RR015583 from the COBRE Program of the National Center for Research Resources.

software helping the demonstration of 3D structures

Model presentation of possibilities of modern computer pharmaceutics and analytical and physical chemistries. In collaboration with the department of medical and pharmaceutical informatics, ZSMU

Teaching: Physical Chemistry laboratory development. The new laboratory will combine spectroscopy, HOMO/LUMO calculations, and database searching to simulate QSAR analysis. Research: The development of a dye-sensitized solar cell database which will be made freely available. This database will allow the evaluation and selection of DSSC\'s for particular uses and further development.

leanring organic chemistry

I am a student required to use the conformer plugin to complete my assignments in coursecompass.

I\'ve used Marvin software for drawing moldecule. Nowadays, I\'m studying HOMO/LUMO level calculation of inorganic molecules. Marvin softwares give me a wonderful view of molecules!!! I really want to use Marvin software to keep studying more easily. Thanks a lot.

Hi, I'm a Pharmacy undergraduate. I wish to apply for the license to use the various calculator tools as i find them invaluable in helping me to understand the various physicochemical properties of the drug molecules. Hi, I first applied for the JChem academic license 2 years ago when i was a 1st year undergraduate. Due to me course structure, I'm only beginnng to touch on medicinal chemistry for the coming semesters for the next 2 years. Hence, I'm hoping to renew the free academic license that i currently enjoy under JChem.

Registering and Analysis of structure/activity relationships of biologically active chemical analogs.

pKa and pI prediction from structure of small molecules

I am teaching medicinal chemistry and drug design. in these courses we interesterd to learn the students: how to generate 3D shape of molecules, how to generate conforms, to visualize 3D shape of proteins....etc

I\'m doing my PhD on Drug discover, the work i\'m carrying on is based on synthetize new TRPV1 inhibitors. For that porpouse I have to calculate some LogP in order to find some clues about the sorroundings of the binding sites. ChemAxon will be used for the prediction of molecular descriptors, and estimations.

I am working in field of computational chemistry mainly ab initio computations. Now I need to work with large database of molecules, compute several physicochemical property predictors and use this in statistical analysis. I am only a beginner in this field but several colleagues recommends me Your software.

I would like to use this application for different purposes: 1. set up a database for storing syntesis product along with biological activity to easily obtain the information. 2. Database for the commercial starting materials we own and so to facilitate the structural search for realizing our synthesis program in medicinal chemistry 3. evaluate the possibilty of the program as tool in the medecinal chemistry (log P calculation, ...) 4. Develop web-based application for students to allow them to visualize 3D structure.

I will be using this with my AP Biology students to learn organic and biochemistry in a more visual way.

The programs will be used for teaching undergraduate classes at the Department of Organic Chemistry. Moreover, it will also used for academic research at the graduate level.

As a chemoinformatics specialist, processing data management and modeling. Feed back output to synthesis chemists.

Synthesis and caracterization of novel antitumoral compounds.

Isolation,Identification,etc

Database application for metabolomics research

To be used in graduate work for the estimating/predicting of physico-chemical properties of environmetally relevant compounds.

investigations related to dynamics of molecules in solution

Practical course of Computer Aided Medicinal Chemistry. Tasks to be accomplished: - compound clustering, comparison of different algorithms; - virtual screening; - pharmacophore identification; - ADME profile creation.

Hy, I want to mapp reactions in order to run my programms to try clustering algorythm. Thanks, Aurélie de LUCA

Topological structure analysis for gas phase electron diffraction evaluation and structural refinement.

Molecular studies using molecular viewer as this, and i am interest in the tools of molecular representation that allow me to develop a theoretical studies of different molecules.

I teach chemical kinetics to 4th year chemical engineering students, and am considering introducing Marvin to in my class. My aim is to make chemical engineering students aware of computational tools used by chemists, and apply these tools to assist in model the performance of chemical reactors.

Modulators of biomolecular interactions. JChem will be used for research and occasionally to train students in practical courses on NMR spectroscopy. Online implementation is not planned sofar.

To calculate Log P of compounds used in cancer research.

I am using this for organic chemistry help.

I would like to use these tools to help with organic chemistry.

studies on hybrid materials catalysis and biocatalysis

The purpose of our research is analyzing diversity, topology and few other computable descriptors of structures from the GDB, WOMBAT, PubChem etc. databases. We suppose that inst.jchem with mysql will be the best sollution for this task, as far as we need to run advanced sql queries.

I\'m a master student in Advanced Chemistry, photochemistry and photophysics.

Benefit of our members\' multiple disciplinary background, our research interests are pretty broad. However, our research objective is predifined to use Bioinformatics knowledge and technologies to facilitate the understanding of biological/ medical system and rational drug design. Currently, our research interests can be specified in following directions: Druggable Genomics/Proteomics; Development and application of biological databases and software; Bioinformatics-aided Drug Design; Data mining; Evolution;

Drug Designing and development

computational drug design

i\'m a student and i want use this software for learn more

I need JChem to help our lab build a natrue product database for virtual screening,aimed at finding anticancer drugs,and also do some QSAR jobs.

Marvin required to use ibabel with openbabel under OS X. I am currently undertaking DFT studies of nanoscale structures, such as simplified SPM tips, and adsorption and self-assembly of organic molecules on metallic surfaces.

Modelling a protein-DNA complex and subsequent docking of compounds to the complex. Therefore, the ability of compound library comparison and clustering is a crucial step which needs appropriate software.

We use your software, firstly to explain and teach chemical concepts to master students in drug design, and alternaltively we use the calculations plugins to explain several descriptors and their implication in Drug Design pipeline.

Calculation of logP values with undergraduate and postgraduate Pharmacy students.

This software will be used to analyze the stability of aromatic compounds after the addition of various substituent groups on the aromatic ring.

Chemo-enzymatic synthesis of (S)-citalopram and Its Molecular Simulation and process Kinetics Study Lipase catalyzed remote resolution of citalopram Intermediate was studied.The binding mode of lipase and citalopram intermediate should be proposed by using molecular docking and molecular dynamics simulation methods. To develop the separation method of citalopram diol intermediate from its acetate using solvent extraction,the dissociation constant and distribution coefficient of citalopram should be caculated by molecular simulation.

charge distribution and dynamic of molecules

Machine Learning for Predicting Phospholipidosis

I have a brief interesting in crystallographic region. The relation ship of structure and its properties is not so cleared that we will make a proto type of database.

My PhD is within the field of Computational Toxicology. I intend to primarily use ChemAxon's software for standardizing structures and computing descriptors and fingerprints for subsequent QSAR modelling.

I would like to test the ability of Marvin to generate conformers of small molecules.

Diversity of secondary metabolites

For setting up a database of small molecules that has environmental effects.

This sofware will be used for molecular modeling and drug research.

report

modelling the nano-scale systems e. g. nanotubes, protein modelling, phase equilibrium simulations

I\'d like to use ChemAxon products for drawing, prediction of organic compounds physicochemical properties and 3D structures representatoin as well.

We are setting up a database of metabolites for which we would like to use JChem. This database is the result of an academic project, and it (the database contents) will be (along with the software to be developed) released into the public domain after the project will be finsihed

i would like to enhance my skills in teaching using ur tools. possibly i may help my students to get more information accurately and in easily understandable form

Development of new potent and selective BCRP inhibitors using ligand-based methodologies as 2D-QSAR.

This software is used for a current approach for transforming compound dataset into fingerprints. The output fingerprints will be used as input for a clustering algorithm.

evaluation and then use for teaching. will get back after implementation

This software will be used to draw molecular structures to include in scientific papers.

for generating IUPAC name

Utilisation pour la Chimiothèque Analyse de spectroscopie de masse Cahier de laboratoire

Synthetic strategies towards the development of a privileged structure based library

This software will be introduced in a practical course concerning the use of virtual tools for the organic chemist : I - Structure and reaction 2D drawing using JChem followed by creation of virtual notebook using Instant JChem. II - Introduction to structure database storage, management and search : Chemical Database elaboration with structural search using instant JChem or JChem for Excel. Chemical Library elaboration with structural search using instant JChem. III - Brief introduction to QSAR and 3D molecular representation (Smiles generation, pKa calculations, logP calculations, logD calculations, ...) using Marvin Beans and JChem Base.

Screening of the library of fragments against vascular endothelial growth factor using electrospray mass spectrometry

Drawing with the sketch tool, alogn with use of the charge and polarization tools, logP and logD used in the context of teaching separations (ex. chromatography). Other uses may arise as I gain familiarity with the tools.

Draw chemical structures, calculate molecular weight, calculate mass spectra, predict NMR spetra.

Bioaccumulation

I plan to use the software to determine the protonation states of organic molecules. Correct protonation state may be necessary in molecular modelling / docking, which is what I plan to do.

Education of chemistry students in our nature science classes

An applied chemistry study unit is being developed to show students applications of physical chemistry in dosage form development. Predictions of various physicochemical parameters will be needed to assist in analytical method development, solubility predictions, and stability determinations.

Use to find pKa

I currently teach courses at the undergraduate and graduate levels and would like to incorporate basic informatics tools, and for this purpose I would like to evaluate chemaxon. I may use it for research as well and can provide citation info in that eventuality.

teaching

chemoinfomatics and drug design

Work with the datasers for QSAR analysis.

creation of a chemical database for self-sythesied compunds

Property and reactivity estimation for environmental chemicals.

study of molecular dinamics

synthesis of heterogeneous single site catalyst

To develop the new drugs for metabolic deseases such as osteoporosis and diabetes, bioactive compounds are screened.

In a joint project we are focusing on the research of hydrophilic polymer networks (hydrogels) for the use as scaffolds in quick tests to detect certain disease. More information on the homepage www.taschentuchlabro.de

Used as part of a drug design and development module given to undergraduate pharmacy students in their 3rd and 4th years in order to give them an appreciation of how in silico techniques can aid the drug discovery and development process.

I am supervising a number of graduate students doing research in synthetic pharm. organic chemistry

To find out the structure details and physicochemical characteristics of proteins.

Research: Chemistry of Natural Products, mainly from plant species found at Brazilian savannah Teach: to be used by pharmacy undergratuated (to learn about how draw and calculate)

The project is concerned with the design and application of methods for the thermodynamic and biosynthetic analysis of the metabolic chemistry in order to improve the understanding of the thermodynamic properties of metabolism, the thermodynamic limitations of metabolism, and the biosynthetic potential of metabolism. New pathways in metabolic networks will be simulated and analyzed. Moreover, the generation of new species and metabolites will be analyzed and classified. For this reason, software, such as Marvin Beans, and Jchem will be entirely useful and necessary in order to generate charged mol files and to classify and organize database information.

Interested in you excelent log D calculations for drug-like molecules.

Data mining and QSAR modeling

chemical genomics

I believe very strongly in the extensive use of visual supports. Right now, I do not have any molecular modeling software, so I am unable to create my own images. I will use this software to create models for PowerPoints, illustrations, handouts, and exams.

Handling libraries of small compounds used for screening against receptors.

We are interested in chemoinformatics and computer aided drug design. Recently our research need to enumerate the scarfold of databases. We use HierS program to perfom this task, which need jchem.jar to run. Also, I was looking for a chemoinformatics platform free for academic usage, used in our research and teching. Thank you!

We want to use it to predict physical chemical properties of drug-like compounds and compare them with other products.

Structure determination of proteins in the presence of small molecule ligands

Molecular modeling studies for the design of new non-nucleoside reverse transcriptase inhibitors (NNRTIs) that are active against wild-type and mutant strains of HIV-1. Construction of 3D pharmacophores from structural data of macromolecule/ligand complexes. Virtual Screening.

Given a mol file for a metabolite at pH 7, we wish to convert these into a mol file at pH 7.7

We would like to open an online service that will remove assay interference compounds from a compound collection. To do this, some compounds would benefit from the use of your standardizer. This service is for academic people, research and teaching since we are opening a new master degree in drug design this year (see http://isddteach.sdv.univ-paris-diderot.fr/). Obviously the chemaxon logo and links to your company will be present on our site. Is it possible ? what should we do ?

computational chemistry, chemoinformatics, structure-based virtual screening and design studies and courses

Not sure what to include yet. I got to this site while attempting to get a predicted nmr spectra given a name. I teach the course Spectroscopic Identification of Organic Compounds and I will probably recommend the site to students.

Luminescence dye research

I plan to use the program as an aid for my organic chemistry class.

This software will be in particular used to calculate molecular properties, such as protonation, partitioning, charge, and so on.

Evaluate for suitability of student use in preparing structures for lab reports and special projects.

I want to use JChem as a tool for molecular modelling and visualizing. I am utilizing it to calculate LogP or other molecular properties. I am still evaluationg JChem and I don\'t know it at all.

For research and thesis

Organic chemistry, heterocyclic chemistry, bioorganic chemistry,organic synthesis, stereoselective synthesis, 1,3-dipolar cycloadditions, combinatorial chemistry, organic stereochemistry, enaminones, 3-pyrazolidinones, etc.

I would like to try using this software for development of electrophoretic methods and pKa calculations. After discovering all the other possibilities probably I will use it for all other things as well.

I am Vijayakumar S pursuing postdoctoral research with Dr. Michael in the field of protein modelling such as enzyme reaction, inhibition mechanism and also drug design. I am in need of the chemaxon softwar to do conformational analysis for acadamic purpose only. Vijay

I\'m a student at the University of Groningen, and I do a few projects, for example OLED\'s.

Molecular Modelling of Proteins Molecular Modelling of Carbohydrates Experimental Oncology

For Drug designing of Chk1 Kinase

Polymorphim of medicines.

The project aims to use computational drug discovery techniques to discover small molecules that may prevent the elevation in serum Retinol Binding Protein (RBP) and its effects and thereby prevent the development of insulin resistance and type 2 diabetes and to sustain and enhance an already funded experimental project to this end.

I use an electronic lab notebook system and require a user friendly drawing package to quickly input reaction diagrams - other features of the program will be evaluated as I use them.

To teach applied chemistry to undergraduate student of pharmaceutical sciences

Preparing lessons handouts and web applications

Reserch for Carbon Nanotube-DNA Hyblid.

studing the geochemical effects on the transportation of sediments along sedimentary cycle

I

I would like to use GenerateMD in JChem in order to generate ECFP molecular fingerprints. Next, I will use ECFP to calculate molecular similarity between any pair of compounds. Thanks Chao

Will primarily used for its structure and reaction editing functionalities and may be referenced for theoretical calculations (LogP, LogD, etc...).

Visualisation of new molecules

Beta lactams drawing 2d to 3d convertion for publications

my research is polymer organometalic OLED

Using in the field of chemoinformatics and database design

Bioinformatics. Insect odorant receptors

yj gh , , , , ,

I\'d like to build a database for NMR spectra that PhD-students gather during their promotion time. But honestly I\'m not sure if my knowledge of mysql/php is good enough. I\'ve created already database for their x-ray structures, but there is no possibility to search (sub)structures but only summary formula, student name, and crystal cell. These are quite satisfying as amount of x-ray secured structures is very limited (~10 per student). If this database reach beta-status, it will be hosted on computer which is available only from our institute 132.187.71.5 (all IPs are non-existing for outer-world -- that\'s the policy of our IT-team). Btw could you send me a quote for academic price? I\'d like just to know the order of magnitude ;-)

Quantitative relationships between structure and physicochemical properties of surfactant and modelling of surfactant partition between organic solvent and water/

For Teaching only

Biotechnology, Microbiology

study of organic chemistry, currently study on the persistent radical effect

For Class room Teaching and Laboratory Teaching in the field of Organic Chemistry and Hydrocarbon Fuels combustion

The software will be used to set up a database to provide access to all the University investigators to the structure generated by ou laboratory. Alternatively, the database will be used for teaching in the new graduate program in medicinal chemistry. We did not have yet our own website and it will be set up in the new months.

Teaching chemoinformatics

I used to use Hyperchem in my research & teaching post gradute students. I am looking forward to permit me to have the software for improving my carrier.

ADMET

Dessins de molécules, stéréochimie, réactivité , stabilité.

project=Molecular grafting on oxide materials for energy storage applications Needs for molecule surface area and lenght calculations and for drawing

I would like to use 'structurecheck' to validate that correctness of ligands automatically extracted form co-crystal structures.

creating a library of structure

Teaching organic chemistry (part of chemistry syllabus). Pupils/students 16-19 years old. Using Marvin to draw molecules for tests, presentation etc.

I hope to use this Software for teaching undergraduate Pharmacy students aspects of pKa and lipophilicity, and also to use the software in research applications, e.g. SAR studies.

chemical structure database; qsar/qspr

Usage for preparing chemicals for quantum chemical computations.

I intend on having my students use Marvin to calculate the energy of conformations in our organic chemistry lab and to use these calculations to predict the outcome of a reaction.

My study is to predict drug transfer into human milk. It is said that low molecular weight, low protein binding, and highly lipophilic drugs tend to transfer into human milk. So, I want to know logP and logD values for drugs as barometer of lipophilicity. But in many cases logD values at plasma pH don\'t measured. So I decided to obtain logD values from prediction software.

Comparing with ISIS Draw Drawing&Analysing smole molecules Do some QSAR research

I am currently developing an online course and I would like to draw chemical structures for this course. I would also like the ability for the students to be able to scroll over the structure of the compound and for pop-up text to appear explaining important aspects of the compound. I will not be making any implementations to the software.

for drug disigning, jchem standardiser,marvinsketch,instant jchen standardiser

I teach the Pharmacognosy Lecture. My research interest are in the field of marine natural products isolation from sponges.

I teach chemical information at Beijing Union University, and I will use some softwares of ChemAxon in my teaching job.

for similarity search of a molecule

I will use it as a tool during my 6 month internship. I want to evaluate this program and see if it meets my needs.

Maintenance of a literature database for marine natural products. Investigate potential for transferring from present platform for this database to a web-based platform using JChem. Calculation of physical properties of marine natural products to explore 'drugability' aspects of these compounds.

Demonstration of protein and nucleic acid dynamics. Evalulation/calculation/display of electrostatic potentials

My current project, electrocatalytic oil hydrogenation, is an alternative process, in which protons and electrons are generated on the catalyst surface at the anode and then transported protons react with unsaturated fatty acids at the cathode. The objective of this work is to develop a suitable catalyst to provide better selectivity and lower TFA content for the oil hydrogenation process. To fully exploit the promise of this novel process, it is also important to clarify the electrochemical hydrogenation and isomerization mechanisms. We propose to explore the use of early transition metal carbide based catalysts for the electrochemical hydrogenation of vegetable oils because these materials have been demonstrated catalytic properties that resemble those of platinum group metals. My current work includes synthesizing carbide and nitride catalysts, characterizing these materials, preparing membrane electrode assemblies (MEAs), operating the hydrogenation reactor, and analyzing oil products to evaluate the performance of these catalysts.

Development of a model for logP. I want to use the pKa calculator plugin to check that the values used from literature are in fact logP and not logD.

My search is arround virtual screening of the enzime inhibitors, molecular modeling and other areas of the drug desing

Our chemist asked to evaluate how / if we can integrate your software in our normal workflow.

The differences in the structure and function relationship of myoglobin in diving and non-diving mammals. I aim to identify differences in pKa and isoelectric points of Mb between divers and non-divers and differnces within the amino acids themsleves.

This software will be used in teaching of postgraduates and in research on systems biology and metabolic engineering. Since we are working on bioenegry using cassava and cellulosic materials as our feedstocks, the software may be helpful on illustration of the main ideas or technological pipelines.

Drug design and development.

This software is used in teaching an introduction of computational biochemistry. This subject require 2D and 3D visualization of biomolecules. I used this software due to its simplicity and also user friendly to be used by our students.

Predicting of physicochemical properties for mol. modeling purpose to rationalise the development of \'drug-like\' design molecules

We are a synthetic organic lab with a medicinal chemistry research agenda. We are currently investigating semi synthetic antimalarial drugs as well as analogs of Vitamin D to be used as a cancer chemotherapy.

The software is going to be used to help Undergraduates for Introduction to Bioinformatics, Pharmacology and also Computer Aided Drug Design. With the usage of Marvin increasing in complexity. In addition there is rudimentary research here and students are using MArvin to sketch and create reports of publishable quality using MArvin to sketch their molecules. If you require more information please don't hesitate to contact me. Regards,

This software will be used as a supplement to the lab courses.

Managing and searching structural databases. Virtual screening protocols. Calculation of molecular properties and descriptors.

For production of materials for education I need a profesional writer of chemical formulas and reactions

Calculation of logP and other various chemical properties.

Teaching Chemistry in Sixth Form

calculation pKa, logP, logD, charge, tautomerization, conformer and geometry

I\'m teaching Organic Chemistry and for activities and worksheets I need a program like this.

Study of molecular interactions.

Organic Chemistry, NMR Spectroscopy, MS Spectrometry, Heterocyclic chemistry

Estimation of pKa values and solubility in order to optimally plan following experiments for experimental determination of those parameters.

I need to make use of JChem java package for calculation of thermodynamic parameters with open source java classes that make use of certain functions from JChem.jar. My general work is about metabolome description/study.

I teach biochemistry and molecular visualization courses at RIT. I am also involved in the Structural Biology Extensible Visualization Scripting Language project (look for SBEVSL on Sourceforge.net).

Academic student projects and the research associates to doing research in the field of chemeinformatics and pharmacogenomics, etc

the why am gona use it for teaching and at the same time for research is dat i want to expose my student to things they dont know so dat when dey come about some aspect they wuld be able to asimilate.

I include structures in the biophysical chemistry classes that I teach. In my research, I will be screening small molecule compound libraries for activators of PKR, the RNA activated protein kinase.

molecular modeling

to investigate physical properties of some compounds

Visualization of molecular model on Mac, which used to be done by Chem3D.

For use in the interpretation of chemical names from patents.

Ligand/library preparation process in virtual screening; lead optimization

Analytical chemistry

Research: structure elucidation of organic compounds using different spectroscopic methods (MS, NMR, UV, IR) Teaching: mass spectrometry and bio-analytical chemistry

registering compounds in screening database

Research will include molecule drawing to aid in synthesis. We will employ as many features of the software as possible. Teaching will include mentoring students in synthetic methods and molecular design.

To identify various pKa values of various compounds.

Sophomore Organic Chemistry Lab students will be offered a download of MarvinSketch. The installation file download will be posted to the university\'s secure Blackboard course website, to which only the students, TA\'s and instructor will have access. Students will use the software to generate electronic illustrations for laboratory reports.

Courses on pesticide chemistry and environmental toxicology

synthesis of heterocyclic compounds , study of their physicochemical, and biological properties search for bioactive molecules against cancer, alzheimer\'s disease, bacteria

Bioinformatics and molecular modeling

Drug design and molecular modelling

I am starting a new course at our institution for computational approaches to chemistry/biochemistry. What you offer appears appropriate for the class that I envision. We are aggressively expanding our Masters program in chemistry, and your software would be a great help in teaching our students about state of the art computational methods.

references and development

Organic Syntheses

We want to train our pupils in: - Use of friendly cross-platform software. - Representation of organic and peptidic compounds in 3D. - Construction of complex molecules and extraction of important features, such as charges or partitioning or surface area. All these capabilities are thought to be an important part for molecular design subjects in Biochemistry/Biotechnology careers. The web implementation is expected for easy access. It is also expected to use the software with research purpouses.

BioC 3021 is a one-semester general biochemistry course for life science majors who are not majoring in biochemistry.

I will use MarvinSketch as a potential tool for students taking organic chemistry lab courses.

I am using this software to help in my organic chemistry class. I am a student.

Used for making a workflow for drug discovery process. A virtual screening of Chemical libraries will be carried out by integrating jchem with oracle and other software. jchem is required for drawing and visualization of the molecules.

By using the program, special presentations will be created for the students in teaching pharmaceutical chemistry. The students will be tought using to prepair their own presentations and dissertations.

only to study

Conformationally restricted nucleoside analogues

Metabolite and protein structure analysis

As a supplement to classroom lecture

I have recently joined UIUC and need this software for academic research as well as volunteer teaching purposes. For research, we will primarily use it to create database of our high throughput screening results, substructure searching, sorting according to activity, and finally some lightweight computation such as cLogP, TPSA, etc. Because there is a substantial use of this software in our whole group, we plan to publish the results in this year or early next year, where we will be citing chemaxon use. I will greatly appreciate for this license, since our whole group uses it regularly for our HTS and media chem efforts. Thanks and regards.

I am a postbac chemistry student, doing my requirements to do a Master\'s in Biology later. I found the link online while looking for \"resonance structures\".

This package will be used to help with my education in chemistry and biochemistry at Arizona State University.

Teaching postgraduate students, usually on a one-to-one basis. Research in neuroscience, decision making for pharmacological tools, chemical properties.

My area of research: drug analysis and physico-chemical characterization of drug molecules.

Teaching students chemical informatics.

I am working on molecular drug design. I need this package to calculate chemical properties of the hits that I found from our Virtual screening and docking experiments.

I am interested in virtual screening of chemical library. I wish to use your provided software to search through libraries. The overall aim for my research is to find selective inhibitor of kinase.

Medicinal chemistry and drug design. Calculation of logP and logD of our products.

Draw chemical structures and reaction pathways for lectures and exams.

Software will be used strictly to teach and test theory on structures, properties, and reactions of compounds. Software will be used by only myself (instructor), with no electronic communication of any files that contain ChemAxon applications. As such, there will be no online implementation of any chemistry software.

I would like to include and cover the use of various Marvin tools in course "Computer aided processing of chemical structures". It should include examples of structure normalization, Markush enumeration, substructure search etc.

to calculate pKa values

The software will mainly be used to evaulte pKa\'s of small molecules used for docking and other applications

I will use the software to draw structures for presentations and publications. I\'d also like to evaluate the other features

store biological activities of chemical compounds. evaluate chemical properties.

working on biosensor for the detection of influenza A

Used to draw schemes and mechanisms for group meetings, presentations, posters and publication

Chemical structures frequently needed to be drawn to illustrate reactions and other ideas to students. Also useful for visualizing compounds.

I will use Chemaxon for structure visualization and management, virtual synthesis at a class (Multi Component reactions).

research for a presentation coming up

teaching organic chemistry

I want to use Marvin for our drug discovery research

We intend to use Chemaxon tools to help in protein virtual screenning and to help in protein annotation.

We have just completed a high throughput screen and are interested in exploring the structural relationships between some of the compounds that tested positive in our screen.

Visualization of small molecules Documentation of molecular properties

I wish to use Reactor to investigate the applicability of established automated theorem prover software for new problem domains. Hi ChemAxon, I was wondering if I could get an extension on my academic license. I downloaded ChemAxon Reactor a while ago but, as sometimes happens to us grad students, my advisor strongly suggested I work on a different project. Long story short, I only recently began working with your software. It looks very slick but I don't want it expiring in the middle of a research project. Can you help a grad student out?

I research and teach about crystallization of organic compounds. Many of compounds have complex structure. Thus I need your software to describe the compounds.

Organic Chemisry Lecture

drug discovery by using combinatorial chemistry

I would like to use this software to assist with my chemistry coursework / homework. I will cite all uses of MarvinSketch. Thank you.

The research in my group focuses on the development of new catalytic methods for organic synthesis. As such, we would use the ChemAxon software for presentations, our website, and possibly for publications.

As a research associate in organic chemistry, it is very essential to use chemdraw. For linux marvin is the best software according to the reviews. Hence i do want tio try it. So that I can use this one for my research as well as for teaching and for seminars.

learn and teach structure and other information easyly

I run a high-throughput screening service for university users. We screen libraries of thousands of compounds, and I generally collect and store data in the .sdf format. Most users do not have access to an .sdf viewer, so I would like to have an option for providing users with a spreadsheet containing compound structures and the associated user data--easily done with JChem for Excel.

To help learn organic chemisty with the use of AceOrganic online homework

Used for my homework problems on ace organic

We hope to use the software to investigate the chemistry of Corticosterone inhibitors in vivo.

Medicinal Chemistry: synthesis and drug design.

Use of relibase. Your program will be used for creating 2D chemical structures on a local basis.

We want to find some isomers.

Gas-phase behaviour of several types of compounds: Fragmetation pathways and behaviour under mass spectrometry conditions, thermochemical properties, just to cite a few.

Computational Drug Discovery

profiling of toxic compounds vs non toxic compounds

We will be teaching students how to prepare structural inputs for their GAMESS calculations, related to their computational chemistry projects and research.

The tutorial offers an introduction to creating chemistry databases for PC users. Learn how to design databases, organize, edit, and use data in ChemAxon JChem. Learn to use the program\'s auto-assistance features and how to create custom chemistry draws in ChemAxon Marvin.

To study the chemical structures in their environments and react to exam preparation

My research is to investigate binding domains between G alpha 12 and downstream effector proteins. Utilizing mutations of G alpha 12 in 6 amino acid sequences along the length of the protein, binding domains are established by interaction with a specific downstream effector protein. Once these binding domains are established, the mutations will eventually be reduced to 1 or 2 amino acid lengths. Ultimately, these mutations will be tested in vivo.

Using to help with homework.

Organic chem research, visualization in 3D from flat 2D drawing to make concept less abstract.

Use .sdf in conjonction with excel to view, analyse and report data

Bioinformatics Web Application. The Application we are developing now will be free available for public. So please give us a license that has no limit on access per minute.

I plan to use Marvin to draw structures for PowerPoint-presentations used in seminars for students, Ph.D.-students and postdocs. Besides that, the software will be used to draw the structural formulas for educational posters featuring trivial names and later on name reactions. ChemAxon and Marvin will be mentioned for support on the posters and generated structures will be provided for import in the templates / name conversion tool as discussed with Alex Allardyce.

structure and ligand based drug design.

I have course „Searching for Scientific Information“. Some parts of this course is about Chemoinformatics, representation of Chemical information, searching for Chemical Information, Chemical Data Bases, and useful Software for Chemics and so on. New information for this course may be very helpful.

To learn the IUPAC names

Teaching chemistry and biochemistry to undergraduates and graduates;

we are working on inhibitor design for sars cornovirus. we need LibMCS tool for clustering our ligands

I would like to use this package to create electrostatic potential maps of organometallic compounds for a short research paper.

I would like to use the software to draw the chemical formular visualize and organize the compounds for my study.

Figure generation for papers.

The main use of the ChemAxon software suite will concern design and properties prediction of compounds intended to be used in biology, biochemistry and cell biology. Further aspect of use might include isomers and conformers determination and use for in silico studies such as docking.

We are very much interested in all aspects of drug discovery. I have already established two lectures about biological assay systems and data analysis in drug discovery. Actually, I am going to devise supporting excercises using PCs and your software. At our department we put much emphasis on practical work. This means that students are early involved in different aspects of screening and data analysis. In hand on courses we are going to use your software package to teach the extraction of primary hits, structural clustering of active compounds, substructure and similarity searches in order to include close homologues of interesting hits into the confirmatory secondary screen to mention a few details. For these pratices we have some example data from former medium screening campaigns. Of course we would also like to use your software in ongoing research projects. It is one of our most important fundamentals to transfer knowledge obtained from research straight into teaching.

I\'m a student at the RWTH Aachen University and would be interested in a free academic license for the calculation plugins for my studies. If necessary I can provide a enrolment receipt. Please note that the street information provided above is my own flat.

Physical and chemical properties of nanomaterials

I am a grammar school student with medical ambitions and I wish to learn to use your software. I have seen it in use and I really like it.

- research of acetylcholin-esterase reaktivators - research of biogen aminerg, nocistatinerg and nociceptinerg system

I'm teaching on an austrian secundary school with a focus on science courses. We have classes which use notebooks and learning platforms. We would like to use marvin and the plugins in laboratory lessions and for teacher demonstration.

Illustrate pkA variation for small molecules. Visualize molecules.

For use in focused library design in a small medicinal chemistry research PhD project

Chemoinformatics manipulations will be done using the marvin view as well as calculations using LogP in nodes provided by infocom of Japan, within KNIME.

I want to use it for description of molecular structure and how different physical and chemical properties depends of these structures.

The Wistar Facility for molecular screening is a shared resources, providing expertise in automation and facilitate the robust biochemical assays for implementation in high throughput and chemical and functional genomic screens. The ultimate goal of the laboratory is to enable Wistar Scientists to utilize cutting edge technology and unique resources to discover molecules to further study the roles of poorly understood proteins and cells in complex biological process relevant to human physiology and disease. Instant JChem will help us simplify the results and give us better understanding of molecules that scores as a hits from our screening endeavors.

I am a student in MSc course in ecology and I just searching 3d builder program

computational chemistry toolkit utilization, QSPR/QSAR modelling

My research involves both synthetic methodology development and natural product synthesis. I have used--and hope to continue using--ChemAxon software as a convenient way to quickly calculate properties of molecules, for 3D visualization, and for nomenclature issues. My university has an institutional license for a very basic version of ChemDraw, but this does not meet my scientific needs. As I would have to pay exorbitant rates for a more advanced version out of pocket, ChemAxon software has been a lifesaver.

Chemical biology on chemotactic receptors of Peronosporomycetes zoospore

Devenlopment of natural herbicides

Protein structure functiona analysis Drug disciovery and development Protein-protein interaction analysis

computer aided drug design and cheminformatics

I would like to use the software to discriminate between amino acids, L, D and unnatural ones.

Develop trace organic analytical methods for detecting and quantifying pharmaceutical contaminants in wastewater with HPLC-MS and GC-MS Investigate removal efficiency via biological treatment by conventional activated sludge and the emerging membrane bioreactor Implement and model the operating paramaters to increase the removal efficiency

Calculations of pKa in order to fill some properties needed of some compounds.

developement of QSAR models and of Complex Networ-QSAR approaches to study and design novel compounds with biological activity, in particular novel Tyrosine-kinases and Topoisomerase inhibitor

I will use it in construction of my models

i will test this software. It is wonderful. Thanks

Teaching Organc Chemestry

Chemical modification of polymers

Drawing Chemical structures for research papers

Need to validate a pKa prediction method against existing methods. Will use marvin to predict pKas and will see how close to the values i can get.

I work in ADME/Tox QSPR environment.

Medicinal Chemistry and Bioorganic Chemistry purposes

Hi am doing a high thorughput chemical screening in algae using NCI database.

We use thiol chemistry to affix lipid bilayers to solid substrates. We will be using this software to create graphical views of these chemical tethers for use in presentations.

I intend to use the software and its results in lectures and laboratory activities within a course on separative methods in analytical chemistry. In particular I will use interactive lesson to let the students to calculate distribution constants and design experiments to verified their theoretical results. I have already used the on-line version of your software tools and I find it an extremely powerful tool not only to find out estimation of constants not easily recoverable in the technical literature, but also as a quick way to illustrate distribution of species and the effect of pH (for instance ) on partition. Also I use the sketch module to let the students build their molecule during their class or laboratory work

Chemaxon Reactor will be used to apply reactions to molecules identified as potentially active leads by \"in silico\" screening using a machine learning algorithm. The new compounds generated will also be screened to try and identify potential hits.

Calculation of LogD and other physiochemical properties of small molecules.

I am using MarvinSketch to evaluate logP and logD data for the surfactants we have synthesized and are currently testing. The results will be published in my doctoral dissertation, possibly a paper later this year.

Demonstrations in class, preparing hand-outs, making exam papers, and maybe post on my chem.is.try forum when needed.

We run a high-throughput screening resource Center for Rockefeller and Cornell, and we support and teach students to use high-throughput screening techniques in their projects. We would use this software for Xcel to exchange lists of compounds and associated data and to sort this data.

I would like to use your software as a pKa and logP prediction tool.

I am evaluating the software for student use. My students will be looking at organic molecules and I want to provide them some tools to check their work as well as drawing molecules.

I want ot use pKa prediciton tool of your package for finding the possible protonation states of small molecules. This is one of the step towards drug design.

I am teaching chemistry for students aged 17-19 in a norwegian school. I am interested in programs to help me visualize chemistry on the computer. I was testing the Flowreact system and MarvinSketch, and was asked for a license key. Hopefully this application will help me get one.

teach organic chemistry research in medicinal chemistry

aeryhafh

We aim to investigate the effect of lipids on apolipoprotein amyloid fibril formation. we already have a variety of lipids that affect fibril formation, however we do not have any information on the physical propoerties of the molecules (ie hydrophobicity, charge etc...). this is what the software will be used for.

We run a high throughput screening core facility here at the university of rochester for research purposes and need software to handle our data. We will manage our libraries and input results of screens and generate reports for users.

We are studying quantum molecular dynamics on several molecules, for which we need to design the optimized molecular geometry as input in the molecular dynamics code. We are using SIESTA and CPMD for quantum molecular dynamics.

1.Handling Post graduate organic chemistry lab 2.Operation and maintenance of Sophisticated instruments like NMR,IR,UV-visible spectrometers, GC, HPLC etc. 3. registered as PhD scholar in the department of chemistry ,IIT., Madras

Research is being done in my organic chemistry class in which a synthesis is performed and this information would be valuable in being able to do so.

I will use this program to visualize molecules, add hydrogens, calculate charge and other.

I am a second year Biochemistry student, and would like to make use of your software to assist in various courses, including Biochemistry (Protein Structure and Function), Organic Chemistry, and Cell Biology. Important uses include the ability to draw small molecules, such as inhibitors or the substrates and products of enzymes being studied.

Organis Chemistry

The main use will be for performing searches of chemical compound repositories for structurally similar compounds. Additionally we would be interested in using the chemical sketcher for drawing the compounds to search for.

Reporting and tracking of high throughput screening results.

I have great interest in the field of computer assisted chemistry, but am particularly interested in synthesis design using the \"Reactor\". I believe when combined with a 3-D molecule viewer it is easier to grasp the concept of why certain functional groups undergo some reactions and not others. This can be valuable tool that offers student chemists a different perspective than the traditional model kit. As ball and stick model kits are limited to one visualization electronic sources can plot out electrostatic potential maps, calculate charges and show resonance structures. As I said I\'m interested developing software as a learning aid with more potential than ball and stick models.

For personal use only. I\'m intrested in drugs and want to create my own, personal database.

Search for new antimicrobial and anti-trypanosoma lead compounds using in silico strategies

I would like to use the program to name compunds and extimate their properties such as LogD and LogP. Reference of the program will be given in publication

I\'m just making pretty pictures of molecules for presentations.

My research involves the modern computational chemistry methods to understand the molecular mechanism and design novel methods to design new inhibitors to treat Alzheimer's disease. The most important aspect to design a new inhibitor is to check its protonation state. I think the product Marvin view will help us to calculate the correct protonation states of the small molecules.

This program will mainly use for the chemistry teaching and research

I will be teaching students organic chemistry using technology to help them understand the material. With so many useful resources available, I will be able to reach out to more students, enabling them to enjoy chemistry!

I am doing a PhD in cancer medicinal chemistry. Organic synthesis represents the main part of my PhD, but biology and computational chemistry play quite an important role in my training and research projects.

Creating structure files for Alexa 488/647 dyes used in MD simulations. Calculation of different conformations / creation of new .pdb/.mol2 files.

I need to obtain the doctor\'s degree.

Research is done on pyridazine derivative, kalabans plant etc. initially. In future I will look for the projects of the students

The ChemAxon software will be used to create programs and methods capable of predicting the outcome of stereoselective reactions and also predicting novel organocatalysts. The software will be used with scientific workflow software (Kepler, KNIME) to couple quantum mechanical transition state calculations (Gaussian03) with the library generation/fragmentation abilities of the ChemAxon software to suggest new organocatalysts with higher enantioselectivity.

Study of Trees, and response to environment

I\'m making some research in so-called In Silico Prediction of Drug Properties. I need this tool to convert a list of Iupac Names to theis structural form.

Use chemaxon software to estimate some physical/chemical properties of some organic pollutants.

One purpose is the virtual screening research to find the drug to inhibit enzymes. Another purpose is teaching, if students want to study the above experiments.

propagation and popularization of chemistry, drawing chemical structures.

I am generating molecules in a consistent format to use in a review article

I submit chemistry assignments via Ace Organic and need the Stereoisomer Plugin to alter my answers.

predict logP

working currently on the toxicity of a serie of substituted anilins and phenols for various test organisms in vitro. Your software will be used to calculate molecular properties and to vizualise in order to plan QAAR and QSARs.

The package will be used for learning how the partial and total charges as well as polarizability are formed in small molecules.

hoe to device new techniques in teaching and educating my students to adore scientific material. regarding i need the software in my researches to improve the quality of my researches to the approved grade

Teaching senior Chemistry courses.

Research use. For my study that I'd like to use this software development new candidate compound from QSAR. I need more time to develop my thesis, thank you a lots.

evaluation for research we plan to implement a fragment based lead discovery department in our university, and I am evaluating software (preferrably free) for molecular database handling, fragment docking and evaluation, and hit-to-lead transition.

Software wird genutzt zur Visualisierung und Berechnung der pka-Werte.

Yale is interested in evaluating your software for the purposes of teaching Organic Chem classes by our faculty as well research conducted in Chemistry, Physics and Engineering Departments. I represent Science & Research Software Core - the unit of provost office to support our faculty in scientific software.

Research in several areas of biochemistry.

Calculation of pKa of 2D structures

I am working on the development of new protozoal drugs. Therefor I will use your software as a model/ tool to calculate more properties of my drugs and improve their activity.

HIV-1 protease drug screening cyclodextrin complexation analysis

I am studying crystallization, and will be using the pKa prediction to estimate where and if the molecules I am using will be protonated/deprotonated in solution, to help understand the phase diagram. The predicted pKa\'s may also help in understanding the binding in the solid state (hydrogen bonding etc). I may also use the 3d visualisation package to look at the structures of my materials in the solid state.

algorithm denovo design and docking

Organomatellics

developing new Analogues of Linezolid

QSAR model for predicting toxicity

The specific teaching / research aims are tied to what I learn about the applications when testing them. The general teach / research aims are related to ensuring that students (undergraduates) are exposed to contemporary tools often used to tackle science problems.

Molecular modeling for photochemical materials simulation - Validation of theoretical fenomenological model on matter transport in matrices containing photoisomerisable compounds. We need to simulate what is the most probable position of the average PMMA-DR1 chains in out system in order to make good hypothesis on a fenomenological structure for the photoinduced movement.

Development of SAR. Pharmacophore modelling. Predictive drug design. Lecture and class teaching preparation.

Implementation of new set of 2d topological indices

Our Center focuses on the synthesis of complex molecule arrays. We will utilize the software for visualization and organization of these arrays.

Drug discovery targeted to rares disseases related to Transthyretin protein. Management of Databases, sdf's files, docking results, exports to excels files, etc

The license will be used for both purposes - research and teaching. Research: Chemaxon will be used to calculate descriptors for datasets of natural compounds, fullerene derivatives, carbon nanotubes, organic compounds and nanoparticles. Mostly it will be structure-toxicity studies of different organic compounds and nanoparticles. Teaching: Chemaxon will be used for Summer School participants during 2011-2012 years in Jackson State University (please visit -http://icnanotox.org/2010/icn-summer-institute/). June 01 - July 31, each year. Furthermore, the software will be used to work with undergraduate and graduate students on small research projects during a year.

evaluation for research we are looking for software for molecular database handling, in order to realize virtual screening using fragment based approach.

I am giving a synthetic tour for my natural medicinal properties class and need to draw some chemical structures

structure drawing 2D, 3D geometry, optimization, descriptor calculation

Will be used for research on inhibitors of protein-protein interactions

Demonstration of anaesthetic molecules

My research interests (http://georgiamelagraki.googlepages.com) include chemoinformatics, which aims among others to understand relationships between chemical structures and their functional properties. This requires the development of formal quantitative descriptors for chemical or macromolecular structures, and extensive use of statistical, data mining, and computational techniques with large chemical or biological databases. In this context, ChemAxon Software will be used for computer-assisted drug design. These methodologies employ principles of variable selection of descriptors most relevant to the biological action of drug molecules and afford predictive models of drug action that aid in the design of novel or improved pharmaceuticals. Ongoing studies include the development of new methods for data analysis, and the prediction and integration of these computational tools with experimental research. For teaching purposes I would like to include ChemAxon software in the Computational Chemistry Laboratory, in order to teach 2nd year students how to calculate basic molecular descriptors and design small molecules.

The ChemAxon software will be implemented in our laboratory for running our chemical inventory (chemicalinventory.org). No other implementations are intended at this point. If, however, they are used for other reasons in the lab or in my teaching, then I will update this information.

I need to understand molecules 3D versions.

To develop pharmacological studies in the frame of clinical research.

the polymeric gene vectors degardale materials for gene therapy i need to draw the molecule formula and the synthesis path using the softwares.what\'s more in my coming graduate education, the software needs such academic package

Hi! I would like to uso your program in my classes.

teach student to design the new drug and the computer aided drug design

Use for molecular visualisation and database applications in academic drug discovery projects.

generating novel pathways

To demonstrate some principles of basic organic chemistry to undergraduate students.

I\'m a graduate student, major in organic chemisty.

I use this program for chemical representation in notes I give to fellow students and undergraduates. I also use this program to draw structures and perform work intended for use in a possible future publication.

I am currently an undergraduate student at UC Davis majoring in Chemistry. I believe that the program will help me with my education in the Chemistry field.

To investigate to adsorption behavior of tolyltriazole onto copper under the influence of monochloramine

Microbial biodegradation of chemical compounds.

We are working on the inhibition of various nucleic acid polymerases including HIV, SARS and FMDV

To draw biomolecues and calculate their properties for research purpose.

for research

Clustering metabolite libraries for lead compound screening of protein interactions

In research we are interested in the design and synthesis of new biologically active organic compounds and in the fields of bioenergy. The software would be very useful in classroom for study of intermolecular interactions related to the structure of the molecules, among other topics.

drawing structures for presentations and postdocs

try to dock substrates of BCRP (breast cancer resistance protein) and substrate of P450 to their targets. try to see the combine the chemAxon to make the small molecules for docking studies.

For teaching to M.Sc. Biotechnology/Biomedical/ Pharmaceutical Chemistry students - how to search Markush Structures, How to analyse the chemical and physical properties and other appplications etc.

We are working on the development of a protein-ligand docking algorithm. For the setup of the ligand structures, it is important to get a finling on the possible protonation states, which can be formed in the active site of the protein. We are planing to use the MARVIN pka plugin to evaluate possible protonation states.

SPE, LC-MS

One of our goals is to develop new tools and enzymatic recognition in the service of glycobiology. It relies on the skills of the original team at the chemistry-biology interface. We need a software to built molecules such as polysaccharides to illustrate the chemoenzymatic mechanisms. After testing MarvinSketch, I am convinced that this tool can meet the needs of the unit.

drawn structures to improve QSAR-3D methods

Synthesis and characterisation of potential DNA-Intercalators. The software is intended to be used in managing of structures and characteristic data of the synthesized molecules an the calculation of values like logP... Students will be trained in the usage of new software products, leading to an economization of their work.

The software is a tool which supports a gain in the understanding of chemistry within biological systems. The uses of this software are focused on visualizing molecular structures in order to better comprehend intermolecular dynamic through conceptual modeling.

I am working for society for teaching chemistry a free organisation and we are creating awareness for children towards science

fragmentation software package for similarities search

General Organic Chemistry and use in systematic identification of unknown compounds.

The aim for Using this software for drawing 2D structure of chemical derivatives, measure bond angle and bond length. after the drawing the structure further use in Computer Aided Drug Designing and pharmacophore modeling. Other use in practical in teaching.

Knowledge about how enzymes function is fundamental to our understanding of life.

I\'ve been chemically modifying proteins to alter their immunogenicity, and wish to use the software to make drawings of the the reaction chemistry.

Evaluation of use of this program for online organic structure submission for online young chemist competition

The tools like Markush Enumeration, Calculator Plugins with Conformer generators and Instant JChem I would like to use it for screening and filtering thousands of small molecules as well to generate possible analogues for virtual screening. Following the molecules will be selected for docking and further validations.

Our aim is to explore correlation between therapeutic indication and chemical properties. While many drugs with different therapeutic indications inhibit sodium channels, their mechanism of action still unknown. We use automated patch-clamp to explore the mechanism of action of sodium-channel blockers, and JChem for characterize the chemical properties.

Analyse molecules (especially drugs)

Create structures and animations for pre-grad student's lessons.

Coordinated Practical Teaching

Organic chemistry for pharmacy students

fast similarity search of chemical database

Screening compounds to promote axonal growth in spinal cord injury and motor neuron diseases.

Study and research of new drugs.

to hnow

I am a student taking the organic chemistry courses and I need a progam to sketch and react compounds, also to create resonance structures

My project is to identify small molecule inhibitors using HTS screening. I have a lot of compound data and want to use the software to handle them.

I\'m a student, i\'ve been desperately looking for a mac compatible chemical sketcher and to do some basic analysis. Would mainly be used for assignments and lab reports. Thanks

docking ligands with receptor histaminergic H3 Using all conformer of ligands.

We are planning to use some standardize in order to clean our chemical library and then to perform virtual screening over our targets. We focus our attention in GPCR research and also over HIV proteases.

We are involved in drug development, and so we are concerned by partitioning and pKa predictions.

try to find more easy way to learn chemistry

I will be using this tool to assist me in organic synthesis to compute physical properties of substances and visualize the compounds.

Drug design and discovery through chemo-informatics approach

Research on environmental persistence of chemicals including the degradation products or released or \"parent\" compounds. Software will be used for biodegradation pathways comparison and drawing structural analogies among industrial compounds.

research

i am a student i am studying different fields of chemistry and i am using it for my exam reviews and labs

We are trying to use machine learning to better results of Virtual HTS screenings. We use molecular properties and docking results as primary data of our research.

The pathway of fragmentation of 2,4,5,6-tetrachloro-m-xylene

physical chemistry , quantum chemistry

I would like to use this software for my research in the area of computer-aided drug design. Currently, I am working on the discovery of potential novel inhibitors for monamine oxidase lsd1.

Instructional use in honors generalchemistry and honors chemistry laboratory

I plan to elucidate the correlation between physicochemical properties of drugs and absorption rate, especially in hydrophilic drugs. Generally I am using ChemBioDraw Ultra, ChemSite Pro, ChemSketch and PubChem Library. I need to calculate LogD, polar surface area and molecular surface area for hydrophilic drugs.

CADD on TCM fomula

Calculate the descriptors of some chemical compounds

The research in our group is focused on the development and application of computational methods to the study of biological phenomena. The general aim is to understand and predict the structural and dynamic properties of complex protein systems at atomic-level resolution.

I am studying new angiogenesis molecules, in order to improve the inhibition effects that the hit molecule shows in vivo.

Structural biology : protein and nucleic acids structure Bioinformatics Crystallography

I will be involved with collaborative research using JChem along side Stefan Gradl and Jay Conrad who have suggested me to utilize this software package.

I am currenttly a chemistry teacher at a Federal University in Brazil and intend to use the software to increment teaching of compounds properties like acid/base behaviour. In research, we have a partnership with another federal (also from government and non-commercial) institution for development of drugs for neglected diseases.

My PhD student is titled: \"Computational Study on enzymatic process of interest in organic and biological chemistry\" I am a Teaching Senior Assistant.

To as a support tool for students research and analysis

Design and predict the Logp values of organic compounds with bioactivities for the synthetic methodology and drug discovery.

Migration time prediction in Metabolomics

I intend on using the ability to calculate conformers and carry out molecular modeling to do a proof-of-concept check to see whether a reaction is likely to work. My area of research is in the development of new methods of enantioselective radical additions to alpha-beta unsaturated carbonyls. This involves the use of bulky chiral catalysts, as such steric constraints are the primary drivers of selectivity. I\'d like to know that my molecule is in the correct orientation in solution, and MarvinBeans seems like a cool way to do that.

I intend to use the software as part of my research project, which is in freshwater ecotoxicology. I believe the software will be valuable in exploring the chemical characteristics of the compounds whose impact in the environment I am interested in assessing.

We are trying to evaluate compounds based on their physical chemical properties as it relates to their metabolism and bio availability.

Your programs will be used to investigating reaction ability of molecules and ways of reactions, calculating structure constants and parameters. We works also with products of aldehyde\'s condensation, halcons, sulfons. Also we will glad to use your tools in education in different themes.

LCMS Chromatographic of Aflotoxins,

Physicochemical property calculation from compound databases.

Medicinal Chemistry teaching and research

I am a graduate student in the chemistry department at USC doing synthesis related to bisphosphonate drug discovery and triphosphate analogs. I will use the calculations available in the program to assist my synthetic endeavors.

Our lab will use your software: 1. bulit the pharmacophore 2. virtual screening the drug. etc.

Visualisation and generation of ligand conformers in computational chemistry

I will use these products in the education of chemistry with interactive methods SMART BOARD. the programs that I will evaluate are: MARVIN, JCHEM and InstantJchem.

Teaching: structure drawing, 2D & 3D representations. Research: using the tool for predicting pKa and compare results of calculation with experimental values.

structure based drug design

to be more familiar with IUPAC naming and organic structures, in both 2D and 3D

We are a small research group running drug development at the lead discovery state in an academic setting at the division of pharmacy in Åbo Akademi University. I recently moved here and saw the need of managing our small compound collections in a fashion that could store also experimental data and calculate partition coefficient etc. I\'ve tried instant JChem and Marwin draw and I\'m rather impressed with the software. Now I\'d like to test the plugins within the database and perhaps create a database in mysql that we could share.

Research work at the CEMES (Center for Material Elaboration and Structural Studies in Toulouse, France) on molecular-scale vehicles on carbon nanotubes with N. Picavet, supervised by X. Bouju & C. Joachim. Goal is to design a proof-of-concept nanoscopic-scale single-molecular vehicle moving along a carbon nanotube, with no other specific requirements. ChemAxon tools will be used to design and make various calculations on the proposed molecules.

For use in teaching chemistry to high school students.

Hi I am interested in small molecule interaction of RNA and will be using these important tools for developing novel therapeutics for myotonic dystrophy. Regards Raman

I will use it to learn organic chemistry.

3D visualization (not available in chemdraw for macs), general structure drawing.

Currently i am working in drug development for Influenza A virus. i need to calculate the pKa value, logP,logD value of my newly designig durgs.

My research is involved with organic chemical structures. This program is useful for visualize new molecules

It is research on adsorption of the substance to I want to calculate the ionization state in solution, pKa, and IP.

Research: Our group\'s goal is to discover sterilizing antibacterials. 1. One approach is to identify prodrugs – compounds that have no activity on their own, but get converted into reactive compounds inside a bacterial cell by bacteria-specific enzymes. The aim is to discover prodrug antibiotics by screening compounds against strains overexpressing potential activating enzymes. 2. Another approach is to emulate the strategy used by medicinal plants to eliminate persisters. Plants such as Golden Seal make a membrane-acting antimicrobial berberine which is extruded from a pathogen by Multidrug Resistence (MDR) pumps. Plants also make MDR inhibitors, and berberine + MDR inhibitor produces a potent sterilizing combination. The aim is to identify MDR inhibitors that will be effective in humans and develop a combination therapeutic for sterilizing infections. Teaching: Software is used to teach graduate (mainly) and (sometimes) undergraduate students how to expand their HTS hits by building pharmacophores, select analogs, study in silico properties of molecules and assist them in the various aspects of their drug discovery projects.

We would like to use your software to transform llinearly-written compound to its ring variants.

I will display some nice chemical drawing for General Chemistry Class.

Will use software to assess protonation state for in silico docking of compounds.

I am evaluating the ChemAxon tools for potential use in a high school classroom setting. Project parameters include original ligand design and display of printed 2D and 3d structures.

The software will be used in the design and modeling of small molecules for drug discovery and virtual screening experiments against diseases of interest, including flu virus, and heart diseases.

Software will be used to convert 2D compound databases to 3D compound databases so they can be used for docking and target site finding.

For sketching and predicting physicolochemical properties useful in optimising ADMET for compound we synthesise

Create 2D and 3D molecular models of organic compounds for instruction purposes teach students to use molecular modeling tools and other tools included in the academic package

Used for teaching in a High School

The applications of interest are for Organic Chemistry II. Molecular manipulations and other other forms of analysis are imperative when carrying out labs.

I hope convert iupac name to structure

Generation of starting structures and conformational search for modelling of reaction mechanisms. Visualization of results.

I would like to evaluate the tools of chemaxon software and to compare its performance versus other similar packages.

My PhD project will look at the action of sulphonylureas on white blood cells. I need to store in electronic form, drug structures and metabolites, but do not anticipate that the structures will be published after drawing.

I use the software to better understand reactions mechanism using the calculated pka values.

Conformers, isomers of organic compounds

Drawing and exporting molecules for parameterization in gaussian.

to show the student how to see the structure in 3 D and its IUPAC nomenclature

I am trying to make a new protein in e. coli and I want to know its property.

My research focus relies on chemoinformatics. My current research interests are mainly devoted to the development and application of ligand-based multicriteria methods for drug design and discovery research. Chemaxon products offer a very complete package of tools indispensable for this kind of research: data curation and standardization, chemical structure standardization, similarity analysis, virtual screening tools.... Such a first class package of cheminformatics tools will have (for sure) a determinant impact in these research efforts.

To evaluate properties of small molecule leads in high throughput screening

I\'m studying photo-induced phase transition.

Chemcial Database Searching. SAR analysis. Chemical property analysis

I am studying structure and function of lipoprotein particles using molecular dynamics. using computational approach it is possible to access time and length scales that are inaccessible to experimental methods. Currently I am involved in a project where different molecules are embedded in lipoprotein environment and I am interested to try Marvin at least for drawing the chemical structures for the publication.

I would like to use the software for stereometric modeling in MarvinSketch through ACE Organic, to complete classroom assignments.

Proposed usage to visualize molecular conformations, studying tasks in 3D modeling of glycopeptides interactions and predicting of peptide-metal interactions.

Aspects of use. Pharmacophore analysis, Screening for similar compounds, possibly clustering, generation of molecular descriptors, possibly fragmenter and possibly metabolizer. I\'ve docked the tanimoto 0.6 drug-like ZINC compounds and the NCI diversity set II to the Nef proteing of HIV-1. I am currently in the processes of generating peptides using molconvert that are also to be docked after filtering. The working title of my research is Rational Drug Discovery by using Computational Methods targeting the Nef protein of HIV-1

resonance

doing protein engineering work, need to draw detailed structure of protein on chemical level

absorption mechnism research for TCM

The aim is to import multiple molecules into Excel and analyze the properties of them after virtual screening.

The soft will be applied to confirm a compound I synthesized. I want to use it construct the model of the compound and calculate its low-energy structure.

providing tools to do structural searches to students trying to implement databases in day to day research

This will be a perfect tool for a calculation of properties of numerous organic compounds that we use in our group. We mostly work on separation techniques - HPLC, EFLC, SFC, SEC, IEC, 2D-HPLC, TLC, extraction, CEC, MEKC. Selectivity and efficiency of separation process depends strongly on physical properties of compounds studied. Better knowledge of conformation, geometry, and possible interactions between molecules makes a separation process predictable.

We work on transport of Vitamin B12 and its analogs in E. coli. We use structural biology and other biophysical methods to decipher the transport mechanism of this essential cofactor. We want to manipulate and depict these small molecules in our figures and evaluations empahsizing different chemical properties. We would like to use your software to better understand and visualize the base-on and base-off states of Vitamin B12 and its analogs.

I will be exploring the various tools of the software package in order to eventually apply it for molecular modeling and quantum calculations in future projects.

Preparing lecture, quiz and testing materials

For drug discovery and QSAR purposes

I am working with semiconducting polymers. I would like to use the software for mainly preparing lectures. It will also be useful in writing papers

Synthesis and evaluation of molecules in drug discovery

docking studies

This project aims to further integrate computational chemistry, crystallography, and synthetic chemistry in the area of "drug design and discovery" (D3), as recommended in the follow up to the evaluation of basic research in Norway. The core activity will be the generation of focussed chemical libraries, tailored to optimize bioactive compounds for inhibition of key drug targets. First syntheses will be based on cyclization of a diverse set of dipeptides to form diketopiperazine scaffolds, maximizing potential diversity with minimal synthetic effort. The scaffold allows diversification via specific placement of molecular fragments around the central ring, with variation of sterochemistry as an additional diversification parameter. The choice of building blocks will be guided by modelling and cheminformatics analyses of key drug targets and known inhibitors and/or binding fragments. Recombinant production of the drug targets will enable testing of the new compounds, and the biophysical characterization will include co-crystallization and NMR binding studies. The results of these studies will guide the next round of syntheses, with SAR generation and to anadvanced preclinical status as a goal. Access to chemical libraries is fundamental for any D3-endeavor, and is the core concern of this project. The creation and practical use of these libraries belongs within the realm of synthetic chemists. Chemical library type vary widely, including highly diverse libraries created for the initial screening process, more focused libraries directed to specific targets, fragment libraries of small compounds, or narrow libraries created for “hit explosion”. Chemaxon tools will help us to store, create, manage and analyse chemical structures and their chemical and biological data. The database-centric environment that supports query and sorting functionality, and handles large volumes of data.

In the meantime we tested your software intensively and want to integrate it in some of our lessons for the advanced students for example for nomenclature purposes. Also for calculation purposes and for 3D-Modellling. So at that point I want to say a big thank you for being allowed to use your software at our school. Second: is it possible to get a licence-file for using some speacial features like: "Structure to name" in the MarvinViewer? I have the software registered but haven't got a licence file yet. Best regards an thank you for your answer. Dietmar Pflumm

I wish to use the calculation options of the program. I use the program mainly to sketch molecules and molecular assemblies for material science applications.

Rsearch in QSAR studies

Use in surface mass spectrometry and atomic force microscopy research: structure drawing, fragment scission, molecular areas, ...

We are using the software as part of our efforts to develop some new approaches to libraries of peptidomimetics. In particular we are interested in the calculation of properties, and the enumeration of structures.

Need the programe to construct geometrically viable chemical structures of proposed inhibitors which i aim to use in molecular docking studies in order to compare to crystal structures of existing inhibitor-enzyme complexes and predict and propose new chemicals.

Primararly, to use with the HierS implementation by GNF

Investigate using JChem on top of a relational PubChem database. Learn about cheminformatics software development in Java.

designing a user interface for pubchem using jchem.

Development of new kinase inhibitors

I am working at Genomic Institute, Genoscope. We are modeling bacteria metabolism in our academic laboratory.. We want to explore the chemistry of living organisms. We want to develop a web plateform to allow scientist to browse and manage the metabolism of bacteria. A first version of the web site has been done without JChem but now we want to integrate functionalities based on chemical formula. Francois

Our research group utilizes structure-based drug design to develop ligands for novel protein-protein and protein-dna interactions. We are very interested in using the quantitative tools available to parameterize these ligands and correlate cellular penetration, binding affinities and drug-like properties. Academically I teach a course on drug discovery and development, which focuses on many aspects surrounding drug discovery. We would like to use this software to evaluate physiochemical properties of compounds discussed.

In the last two decades surface science techniques have decisively contributed to our present knowledge of thiol self-assembled monolayers (SAMs) on solid surfaces These organic layers have been a challenge for surface scientists, in particular because of the soft nature of the organic material and the complex physical chemistry involved in the self-assembly process. This challenge has been motivated by the appealing technological applications of SAMs that cover many fields of the emerging area of Thiol-capped metals have a wide range of technological applications especially for building systems by bottom-up methods. In most applications a detailed knowledge of the system at the molecular level as well as the stability of the organic film during exposure to ambient conditions and/or to electrolyte solutions is a crucial requirement. This project investigates the self-assembly process, surface structure, adsorption sites, defects, thermal and electrochemical stability of tiols monolayers (SAMs) on different metal and semiconductor surfaces (Au(111), Ag(111), Cu(111), GaAS(110), Ni) prepared from the liquid phase and gas phase. STM, XPS, GIXRD, ISS-TOF, and DFT are used to characterize the monolayers.

As discussed with Mihály Medzihradszky, account manager at ChemAxon, my intention is to first try the software and then use it to cluster publicly available small-molecules with the aim to design libraries specifically created to meet criteria such as chemical diversity, biological activity, Lipinski´s rule of five. The ultimative goal is to have different libraries with high probability to find hits for chemical genetics applications in specific therapeutic areas. I citated Philip Morris as the academic institution as suggested by Mihály although I do not work any longer for that company. I am planning to return to academia this year but I do not know yet at which institution I´ll be working. I´ll keep you inform of any news in this regard.

Organic chemistry

Para pesquisa e aprendizagem para futuras aulas de quimica e quimioinformatica.

INIALY I WOULD LIKE TO EVALUATE THIS SOFTWARE FOR ITS FULL MAGNATUDE OF FUNCTION,AND ITS RELAVENCEFOR ACCADEMIC PURPOSES.

I am researching a protein related with breast cancer and we would like to know the complex structure with the protein and inhibitor. Then I would like to use the software to draw the pictures of inhibitors..

I would like to use Marvin Calculator to check the properties of organic molecules that I want to screen on a protein.

My research interests includes a)Natural product chemistry b) microwave chemistry c) green chemistry d) organic synthesis Teaching involves, teaching first and third year students.

Synthesis of Biologically active compounds, labelled with tritium; Reseach of short peptides.

Design and edit small compounds do study the affinity and bindig behaviour to potassium channels

basic organic chemistry lab

Research in my lab is focused on the structure/function relationships of proteins that regulate cellular metabolisms. To play their physiological roles, cells are required to adapt to a dynamic physiological environment which includes blood glucose levels, hypoxia, nutrients, hormones, circadian rhythms, and exercises. Such an adaptation requires continuous monitoring of the environment and concomitant adjusting of the manners and rates of their metabolisms. Our goal is to understand how these environmental factors transfer their signal to these regulatory proteins and transform them to cause metabolic changes at a molecular level. Our approach mainly involves X-ray crystallographic analysis of the conformational changes induced by phosphorylation, ligand-binding, and interactions with other biological macromolecules such as DNA and proteins. Our research is expanded to chemical biology, including structure-based drug design. The target proteins are the human bifunctional PFKFB1-4, which are involved in tissue-specific regulation of Fru-2,6-P2 (the most potent signal for regulating the rates of glycolysis and gluconeogenesis), the hypoxia-dependent transcriptional regulators, the CRE–binding proteins, and the key allosteric enzymes of metabolic pathways, i.e., PFK and GK.

Draw Chemical Structure in 2D or 3D for paper

Using a variety of chemical informatics tools to support teaching.The most important content is to assist computer-aided drug design.The Markush search is point too.

We are an academic instituion focussing mainly on cancer research. One area of our research interest is targetted therapy. As a part of our reseach methodology, we tried to find out small putative inhibitors against validated molecular targets in breast and prostrate cancer. For the same we carreid out Virtual screening of a colelction of about 5 millon compounds from Ambinter database. We need to acess the chemical details of those compounds and its lipinski parameters . Visual inspection of those compounds and chemical properties of the same also have to be studied. We need Marvin tool to view and analyse the structure. Along wit thta we are planning to calculate structure properties using Calculator Plugins. It would be a great help if we could acess Metabolizer to analyse metabolic pathway stabilty prediction.

research in crystallography

I work with metabolites and I would like to apply enzymatic reactions on some data, since I am interested in understanding better the metabolite space.

To use the molecules to model adsorption

I am teaching several graduate level classes in the Biochemistry, Structural Biology and Virology Courses (BMS504a, BMS632, BMS653, BMS553) on enzyme structure/function, drug design, discovery and resistance. I want my students to understand and appreciate 3D structure, (Q)SAR and other critical requirements for drugable lead compounds and potential drugs. In the Biochemistry and Virology classes the students will be given several examples of polymerase/HIV RT inhibitors (nucleoside analogues and allosteric compounds) and they will study and evaluate the different properties of these compounds.

Management of virtual compound libraries for inhibitor discovery

For educational purposes, like visualization of molecules

I would use JChem to include structures in Excel files for the development of property prediction tools.

The software will be used as support for lectures in chemistry in the enginery school ECPM (Ecole de Chimie Polymère et Matériaux) of the University of Strasboug. The software will be installed in a computer room of 25 computers. This is accessed only during lectures. Computers of this room cannot be used from outside the room. All installation and license files are seccured by the informatic departement.

I teach organic chemistry to second year biology and chemistry students. I also teach a masters level Medicinal chemistry course for nursing students. I have used the older product in the past to draw and display chemical structures. I have use the PKa calculator to determine the ionizability of different drugs. My main interest in the product is as a teaching tool.

Geometry optimization of different circulenes

will use for presentations

I am interested in using the method for both graduate teaching and my own analyses in computational chemsitry, and ADMET modelling. I have published these papers recently in the field and would like to use ChemAxon methods in my research where appropriate. Gleeson, M. P. and Gleeson, D. QM/MM As a Tool in Fragment Based Drug Discovery. A Cross-Docking, Rescoring Study of Kinase Inhibitors. J. Chem. Inf. Model. 2009, ASAP article. Gleeson, M. P. and Gleeson, D. QM/MM Calculations in Drug Discovery: A Useful Method for Studying Binding Phenomena? J. Chem. Inf. Model. 2009, 9, 670-677. Gleeson, M. P. Generation of a set of simple, interpretable ADMET rules of thumb. J.Med. Chem. 2008, 51, 817-834. Gleeson, M. P. The importance of the domain of applicability in QSAR modeling. J. Mol. Graph. Model. 2008, 26, 1315-1326. Gleeson, M. P.; Davis, A. M., Chohan, K. K., Paine, S. W., Boyer, S, Gavaghan, C. L., Arnby, C, H, Kankkonen, C., Albertson, N. Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models. J.Comp. Aided Mol. Des. 2007, 21, 559-573. Gleeson, M. P. Plasma protein binding affinity and its relationship to molecular structure: an in-silico analysis. J.Med. Chem. 2007, 50, 101-112.

In Silico Strategies to identify novel compounds on MRP-1 - Pharmacophore-based drug discovery - Ligand Screeing - Databse mining

We are evaluating structure search for the setup of a database

Drawing chemical structures to provide slides for students.

I am a teaching assitant. I need to draw some chemical structures in order to give a vivid lecture.

Virtual screening Molecular Dynamics Docking of small molecules

Marvin Sketch will be used in the same way chemdraw is used. Creating structures for poster presentations and lab reports.

Use to improve IRIC chemical collection library

I need this tools specially for performing energy minimisation of small molecules.

To draw chemical structure

Use of MolConvert in a freely available web implementation of the newly created Reaction InChI software.

A viewer is needed to visualize sdf chemical structure files for a chemical screening project.

Molecular modeling of synthesized agents

I want to use the Jchem to do substructure search and highlight.

Small molecule visualization REDEC

We are investigating protein and peptide structures by using NMR spectropscopy and perform medicinal chemistry after screening. Therefore students need to get familiar with the structure of chemical compounds.

Quantitative structure-activity relationships of peptides

chemical clustering identified from screening

Mainly for teaching. Because I have not used your software before, I would like to take this opportunity to evaluate it as well. I can envision using the property calculator and possibly the library enumerator for some research project, if it fits my needs. I can actually let you now as I move forward and start using it. If I use it in the lab, I would like to have my students use it. But for now, we have never used it as mentioned above.

This software will be used to calculate pka values of amines targeted for crosslinking.

Planning to use Molconvert to generate IUPAC names for SMILES strings in order to make molecular information available to the chemistry community at large.

We intend to use the software as part of the Chemistry and Computational software we are installing in our Chemistry Computing Lab. We would also like to use it as an interface to an implementation of the chemical inventory databse software from http://www.chemicalinventory.org.

The potential usage of ChemAxon software includes descriptor calculation for QSAR, molecule structure management and standardization, excel management and database management.

The software package will be used to evaluate some compounds that may or may not interact with some protein targets.

Identification of antifungal potentiators.

I'd like to renew my two-year academic license for ChemAxon. It is used for use in library design with NIH Pilot Scale Library synthesis project (PI: Prof. Scott E. Schaus). The software was acknowledged in the following presentation: Brown, L.E.; Schaus, S.E. “Design, synthesis and characterization of a diverse pyrazolopyrrolidinone library.” 240th ACS National Meeting, Boston, MA, United States, August 24, 2010. It will also be cited in a manuscript currently in preparation related to the above project. Thank you.

I plan on using it to gain a better grasp on organic chemistry by using it as a study aide for Organic Chemistry.

The research aims the elucidation of reaction mechanisms, so information about charge distribution, geometry, pKas etc are very useful

Teaching: medicinal chemistry - application of software in the design and development of therapeutic agents Research - design and development of therapeutic agents

Comparison Study to evaluate currently available applications

Screening compounds

Plan to use the logD and logP calculator in the development of some new compounds that function as enzyme inhibitors.

Perform computational chemistry support to several medicinal chemistry projects in drug design ongoing in the institute, specifically computer-aided lead discovery and lead optimization.

The software will be used as a teaching aid in an undergraduate drug design course.

Introducing 2nd year chemistry students to chemistry software that can be used to solve chemical problems.

Structure-based design of small molecules for the CBP/Bromodomain - p53 complex.

Utilize information technology for a more efficient level of studying

We are researching about Molecular Geometry Optimization and we want to use GeometryPlugin for calculating angles and also dreiding energy.

The software will be used for drawing molecules for research purposes.

Collection of individual researchers for neurotransmitter inhibitor research. Will be used in a core facility.

Research includes host-guest interactions.

Our research mainly focus on discovery of G-quadruplex DNA binder via high-throughput docking, the hit compound can be deriviatived by using ChemAxon.

Program will served for research purposes in the area of new drug disovery where is need to provide and calculate different molecular descripors which will be necessery for assessment of biological activity of new compunds in different environment.

Teaching students about methods to relate chemical and physical parameters to experimental observables, and how knowledge of chemical structure can be used to predict properties.

I will be teaching an organic chemistry second year chemistry class this year. I am looking for a program that will help draw organic molecules for use in lectures and tests.

Student use.

Investigations in pharmacokinetics, modeling, structure analysis and prediction. Teaching my students to use chemaxon software for db structural analysis coupled with HPLC-MS and GC-MS data

Aim for teaching bio-chem subject, which requiring practical demonstration.

draw chemical structures for lesson plans

Study chemical behavior in the environment

help students learn organic chemistry

We would like to calculate charge state of a given molecule.

structural based drug design teaching

Simultaneous determination of heavy metals in waters employing optical sensors and multivariate calibration

Presently i am actively involved in QSAR analysis of some Anti-HIV agents. These tools will help me to aid some more and good results which will be published.

to manage new compounds and there informations

Our project evaluates quantitative structure-property relationships (QSPRs) for predicting fate of organic compounds in conventional wastewater systems. The ChemAxon utility will be used for estimating input parameters such as pKa and logD.

We are setting up a team which will be working with fragment based lead generation. Jchem (and other chemaxxon software modules) is the best solution for managing the database of fragment and compounds as well as data from screens etc. In addition, the chemintelligence also is very helpful in predicting logP etc. This would be the main usage as it is right now. The honest answer is that I dont yet know the full scope of what the software can do, hence I belive it might be used for more applications when we have learned how to better use it.

My reasearch topic is synthesis and analytical studies of schiff bases.I need this software to draw some structures.It really helps me.

Drawing small molecules for publication, pertaining to our research on secondary compounds in lichens

QSAR research of persitent organic pollutant. Demostrate molecular structure in the class.

Molecular Dynamics of protein Molecular Virtual Screening for new drugs

I am working on the Chemical Biology field and would like to use Chemaxon for chemical analysis

Our academic research group would like to utilize the ChemAxon software in our drug discovery programs.

I will use these software for training of students in analytical chemistry. And some calculation packages will also help me to do some fundamental research.

Conformers treatment, logP calculation

Teaching students in Analytical Chemistry.

Teaching - for use by students in MCMP 205 Organic Chemistry and MCMP 625 Grant Writing Research - design of modified nucleic acids and modified nucleoside analogues; self-assembling molecules.

Having taught chemistry previously, an in-depth sketch and modeling program is integral in the success of some students in the class who need visual representations of what we are learning about. Chemistry is very abstract and a complete modeling program helps lend some concrete images to the students as they learn the material. I would implement the program in the classroom during instruction, laboratory experiments, and personally when preparing examination items. I am using it in AP chemistry discussion chemical bonding and bond polarity. I would also use it to provide a computer-generated study guide of molecular structures to organic chemistry students.

I will be using this application to model and evaluate new anti-cancer agents as part of a research program focusing on the development of a new class of cancer treatment.

The software will mainly be used to generate the possible tautomeric forms of a database of biologically active molecules at various biologically relevant pH\'s. This database is being created as a part of my PhD project and once complete, will be screened against protein models created using other software programs in order to predict possible protein-ligand interactions. Determining the predominant tautomer at specific pH\'s will be very important for obtaining relevant docking results, but unfortunately the software program that will be used for the docking does not generate these tautomers, and as such it is necessary to gain access to another software program that will do so.

We would like to evaluate JChem for use in studying the evolution of enzymes and their substrates.

for demonstration of software to students as an aid to future research programmes

back bone prediction

It will be mainly used for, 1. Structure/scheme drawing 2. Prediction of compound properties 3. Managing my own database of a compound library which I synthesised to be tested in vitro 4. 3D Visualization when applicable 5. Managing Excel sheets which embeded structures

Maintaining and analysing a database of chemical compounds from the NCI for virtual screening against influenza and other targets. Use of the tools for postgraduate MSc teaching.

Research on cancer therapeutics

I m doing research in computational biology Designing some inhibitors for a diabetic targets.

Visualize compound structure and information prior to campain screens. Be able to read ChemBioNet data base.

I will be using the software to generate Markush structures for docking. It will be used mainly as a tool to generate docking structures for various medicinal chemistry projects at the institute.

cheminformatics, and computer aided drug design descriptor calculation, strcture search

Dyes adsorption on to various adsorbents including activated carbon, chitosan, peat and bone char. The software will be used for the drawing of the dye structures, determination of molecular dimensions and pKa.

Teaching: ChemAxon ,logP,D, pka, tautomerization tools are pivotal for a good medicinal chemistry undergraduate course. Research: 2D-3D-4D-QSARs projects are quite benefited by the software and it is used often for molecular model preparation.

I will be using Marvinsketch as part of ACE Organic for homework problems in my Organic Chemistry I and II courses and would like to use the Marvin package of products during lectures to teach the students how to use Marvinsketch so that I can develop more advanced problems in ACE Organic and eventually move to online exams.

To build 3D structure of chiral molecules，and molecular mechanics calculation and molecular dynamic study.

In QSAR Research and Drug designing

A series of aryl beta- hydroxy esters, which are important chiral synthons for synthesis of various pharmaceuticals and nutraceuticals were experimentally shown to get deracemised in the presence of Candida parapsilosis .Our study is to ananlysis the binding abilities of Candida parapsilosis with different \'S\' group of beta()- OH ester .In order to understand the difference in preference of the substrate we used the target based study (ie) Enzyme-Substrate docking studies Target based studies includes homology modeling of the enzyme and subsequent enzyme-substrate docking studies. Docking reveals important interactions between the binding site of the enzyme and the substrate that may be fundamental in catalysis. Target based studies indicate that the preference of the yeast towards aromatic esters could be due to the cyclic structure ring of the substrate which was able to form the hydrogen bond with some Amino acids. The stereospecificity of the organism towards the ‘S’ enantiomer could be explained based on the prochiral orientation of NAD(H) which was found to be on the re face of the keto group thus delivering the pro-(R) hydride to the carbonyl group resulting in ‘S’ enantiomer.

I\'m working on sirtuins. I would like to draw the chemical reaction of sirtuin activity.

We need an easy way to convert 2D molecular formulae into 3D structures...

To calculate the number of hydrogen bond acceptors/donors, MW and logP of a number of different compounds.

The group has both basic and translational research interests, focusing principally on understanding the structure and function of IgE and its interaction with the receptor FceR1. We are taking a variety of approaches to determine if it is possible to develop small-molecule IgE inhibitors which in principle should be capable of preventing degranulation of mast cells. A complementary approach is to target the IgE/CD23 interaction with the aim of controlling IgE expression levels. Further basic characterisation of these proteins is required before rational drug-discovery can begin.

Using as cheminformatic tools for catalog and diversify molecular database. As for teaching, In the topic of "CADD" in Advance course for pharmacy students and MS. (Pharmaceutical Chemistry)

to carry out computational study to correlate thermo optic coefficients of polymers and their hybrids.

Para manejo de la asignatura de ingenieria computacional.

I am the IT person setting up the PC\'s in the Labs to teach Chemistry.

The tool will be used for developing a marine compound database , for teaching purpose only

We would like to use ChemAxon software in teaching for chemical visualization during our practical courses.

Evaluation of fragmentation tools, and comparison with e.g. MetFrag

Structural Biology

Development of original worksheets such as organic chemistry, and other assessments. Chemical structural labs and illustrations of molecular dipole. Using the space filling drawings to help students get past the textbook.

USE IN THE STUDY OF LOW DIMENSIONAL STRUCTURES

cheminformatics, chemical structure properties calculation, structure visualization

We are working on the problem of Drug-DNA Interaction using spectroscopic and molecular modeling techniques.

We want to use the Reactor program and its pipeline pilot component to build up our compound database.

Environmental fate of antibiotics. Marvin software used primarily for calculation of logD of antibiotics and a to a lesser extent for calculation of other chemical descriptors e.g. molecular charge, H-bond acceptor/donor.

Impact of hapten molecules on electrophoretic mobility.

Our research interest is the synthesis of new compounds with novel chemical bonding such as multiple-bonds between heavier main group elements from a viewpoint of fundamental and material chemistry.

Studies are focused on organoselenium compounds and their application as antimicrobal and antivirial agents.

I focus on drug design and synthesis, I need a software to help me calculate the physicochemical properties, so I want to try Marvin.

antidiabetic

To compute properties(such as Log P, pKa values, charge), of small bioactive compounds; Virtual Screenin bioacitve compounds; Establish in vitro screen model of anti-angiogenisis drug candidates.

Teaching about compounding; teaching about relationship between chemical physical properties of drugs with pahrmaceutical veicles during development

Doing research on valsartan tablets

about photochemistry

Use of 3D Homology Modeling and Virtual Screening Technology to Discover Anti-JC Virus Drugs In recent years, structure-based virtual screening technology has emerged as a powerful approach to rapidly identify novel inhibitors of enzymes and protein-protein interactions. As an illustration of the potential effectiveness of this approach, we quote the work of Liu et al (Liu, Z.M., et al. J Chem Inf Model, 2005. 45: p. 10-17), who sought to discover non-covalent inhibitors of the SARS coronavirus 3C-like proteinase, and performed virtual screening of 230,000 compounds. Of these, 40 compounds with a high docking scores were purchased for biologic studies, and 3 were found to inhibit the viral enzyme. We hypothesize that anti-JCV drugs can be discovered by screening chemical libraries for compounds that can bind to VP-1 and interrupt the interaction between the intact virion and its host cell receptor. Our approach to drug discovery envisages virtual screening of a library of approximately 5 million compounds from the Maybridge HitFinder, NCI, and Zinc databases for binding to ligand binding pockets on VP-1. This virtual screening will be performed using three dimensional homology models of JCV VP-1 bound to its receptor ligand. The top 50 scoring hits will be tested directly for their ability to inhibit JCV virus replication in cultured cells. Structures of compounds with promising anti-viral activity will be used for a secondary virtual screening, which will generate another focused set of compounds possessing pharmacophoric features of the initial hits. This second set of compounds will again be evaluated for their effect on JCV growth kinetics in cell culture.

My research is in the field of thin polymer films for use in surface functionalization. I work in collaboration with materials scientists and organic chemists to develop novel polymeric coatings that can be applied for templating, surface assembly of nanoobjects, and biointerfaces. I will use chemaxon drawing software primarily to make drawings for presentations and internal written reports. The software might be used for in preparing future publications.

To do assignments for my class in Medicinal Chemistry (instructor: prof. A. Doemling), I have to use ChemAxon Reactor and Instant JChem software.

I want to use your software to prepare computational models for DFT and MM...

To provide a freely-accessible open-access bioinformatic database.

This software will be used for preparation of lectures presentations, research articles, Bachelor\'s and Master\'s Thesis

We will build an in house data base of all compounds synthesised in the department including biological data; this can then be easily shared. Students will use JChem for Excel to generate data sets and run some simple correlation analysis in the framework of the Pharmacoinformatics PhD curriculum.

medicinal chemistry course requires becoming familiar with this software

I would be using this to help my understand of organic molecules for work in Dye sensitized solar cells, as organic dyes will have to eventually succeed the platinum series organometallic dyes used currently.

Predicting Log P/D, smiles for metabolic products.

I take Medicinal chemistry course this semester. Our supervisor introduced us to use this software.

My reseach area is computer aided drug developed. I need Standardizer for prepere of data sets with chemical compounds.

Research, because of the Bachelor of science in chemistry.

The program will be used to sketch and view molecular models and make graphics in an organic and biochemistry lab to help with visualization.

Used to teach others in learning labs and extended study classes to show different views and understanding of how molecules react.

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Currently, I am looking at developing a QSPR model for BBB and BRB permeability of CNS. There is a big gap in BRB modeling.

I perform organic chemistry. Chemaxon is used to help predict conditions required for novel reactions based on physical predictions. e.g pKa

In order to calculate different chemical properties of different chemical compunds, the chemaxion products will be used.

Analysis of synthetic process in metabolic engineering

Laboratory of Molecular Modeling and Design was established in September 2004. Our research mainly focus on computational simulation of biological complex system and the computer aided drug design. We have cooperated with many other groups in discovering and design drugs on the anti-virus, anti-tumor, anti-snail fever, nervous system disease and metabolism related diseases. We also work at developing drug design methods, including database construction, pharmacokinetic properties and toxicity (ADMET) prediction and multi-target drug design.

Modeling of small ligands for development of molecular dynamics forcefield parameters.

Edit and vizualized chemical structures.

Use of the academic package is required for my course in Organic Chemistry

I am currently working on protein/inhibitors interactions. Specifically I am interested in hydroxysteroid Dehydrogenases and their interactions with phytoestrogens. I am then evaluating software which could be usefule in my researches.

I would like to try teach myself in generation/operating in molecular descriptors.

The Laboratories for Chemical Biology in the Institute for Medical Biochemistry and Biophysics at Karolinska Institutet is a non-profit, national academic research facility dedicated to education and assisting academic groups in the Swedish research community with access to state-of-the-art tools for small-molecule research and development. Core capabilites include Assay Development, HTS, Biophysical and Physiochemical characterisation, and synthetic chemistry optimisation. It is hoped that the centre will aid in the development of high-quality chemical probes for unraveling the underlying complexities of biomedical science, thus aiding in developing innovations and new therapeutics.

1. Teaching aim We are trying to make a course for the Pharmaceutical Department of Gadjah Mada University, basically the course is about Molecular Modeling. We try to introduce to the new student about how easy and useful it is to use the free softwares available on the internet, and the we\'re gonna direct them to study Computer Aided Drug Design (CADD). 2. Research Aim Our research group is trying to combine the CADD, Pharmacology and Organic Synthesis to create a new potential drug. We\'re using Marvin to build some structure for the virtual screening and to manage our compound library.

1st year module on Frontiers in Chemistry, featuring a couple of lectures on cheminformatics

chemistry research

I\'m currently working on an (non-profit!!!) german manual for teachers and pupils to work with Marvin Beans in schools as part of my final paper. This includes basic learning units for the program, lesson examples, examples on how to use it most effectively and what purposes it may be good and appropriate (for schools) or not so good. To perform this I already got one license key a while ago, but I am currently trying to document all necessary steps to get and license Marvin Beans. I\'m sorry for that extra work for you, because of this licence approval.

I do research with antibody engineering

organic chemistry

i am working in field of qsar modelling using topological and physiochemical parameters.

Teach: bioinformatics, data engeneering Research: rational drug design, structural bioinformatics, chemoinformatics, enzymology Service: software components (data modelling, molecular modelling, process modelling, high power computing)

draw structures of drugs being evaluated in research for use in presentations and publications

For use in computer-aided drug design research.

I need this plug in for my assignments in ace organic

The software will be used for teaching materials for Medicinal Chemistry course offered by the Faculty of Pharmacy. The software will also be used to calculate certain descriptors for drugs evaluated in our laboratory for academic research purposes.

Metabolomics and chemical biology including QSAR

Teaching of medicinal chemistry. pKa calculations, conformer calculations, ionization states.

I am a student trying to teach (myself) organic chemistry.

It is intended that this software will be used for creating chemical reaction schemes for use in presentations and publications

Our research is focus in the optoelectronic devices. We are using polymers and organic molecules. We will like to try to understand better the chemistry and to write in the proper way

Machine learning and kernel methods to predict molecular properties in large scale. The marvinbeans package is useful to compute features of the molecules to make the separation of molecules possible.

For general calculation of cheminformatics, such as pKa, majorms, structural frameworks, etc.

Teaching: Organic Chemistry, Organic Synthesis, Medicinal Chemistry. Research: Organic Synthesis, Drug Discovery, Bioorganic Chemstry

Use for biophysics research, related to drug discovery, and protein-ligand interactions.

Current Undergraduate Researcher at UT Austin. Participating in individual research project in the Magnus group at the university. The aim of this group is natural product synthesis with interests in methodology. The software will be used to diagram reactions for presentations as well as create a digital database of my reactions. It will also be used to create images for a manuscript to be turned in to the university as well as any papers published.

To learn to handle databases

calculation organometallic compounds

I am a graduate student working in synthesizing medicinally active compounds

Studium, Visualisierung von Dateien

Data mining, QSAR and molecule visualisation

teaching senior students basics of drug designs and molecular dynamics

I have my students in organic chemistry use this program to submit problem set answers, and when they write papers.

To aid me in the next two years of upper division organic and biomolecular chemistry. I\'d like access to all the functions of the ACEorganic program I purchased for an obscene amount of money.

Our group is working on designing and development of novel inhibitors against several drug targets. The study needs to sketch small molecular structures and calculates several physico-chemical properties associated with the structure. We are requesting this software for calculations of these properties and to understand the molecular annotation in detail.

computational

I would mostly like to generate molecular properties for QSAR models

I am master student doing some introductory research in drug design. I will primarily be using the msketch to extract information from published research.

Characterization of substrates and inhibitors of mammalian drug transporters.

I would like to calculate the charge of human metabolites at various pH. More generally, I am interested in chemoinformatics tools which can be used as part of mass spectrometry software pipeline.

Perform structure search, drawing, visualization,format conversion, IUPAC naming of molecules,and learn how to use diverse tools for further implementation of own scripts.

Teaching of Chemoinformatics. Exercise classes for structure representation, 2D visualization, 3D visualization

My research advisor has recently jumped on the technology bandwagon, at my behedst. We have just completed a COMPLETE electronic catalog/online database for all of the chemical reagents found in the lab, and this is the next project I have been tasked to handle. What we're looking to do is to utilize this database software to log all of the compounds that we've synthesized in the chemistry lab and use that in conjunction with the data generated and stored in our soon-to-be-implemented CERF database. The hope and aim is to increase a more real-time and easy sharing of both chemistry and biology data to generate more papers in a more timely manner. We are on the cusp of some REALLY interesting chemistry and biology publications, this software will greatly aid our efforts by de-cluttering and streamlining our operation.

Our research work focusses on the development of small molecules as selective ligands (agonists, antagonists, inverse agonists) for G protein-coupled receptors, especially purinergic receptors, and enzyme inhibitors, particularly those involved in nucleotide and nucleoside metabolism (e.g. nucleoside kinases, ecto-nucleotidases). This includes the synthesis of new compounds (heterocyclic compounds, nucleosides, nucleotides), including combinatorial approaches, the analysis of structure-activity relationships, the optimization of pharmacokinetic properties (ADME parameters), and the development of innovative high-throughput test systems.

We\'re using the chemaxon components for Pipeline Pilot mainly for molecular property calculations within our drug discovery research topic.

Handling fragment libraries which will be screened against protein targets (FBLD)

We do research on computer aided drug design methodologies. See our research group website: http://simulation.quimica.uminho.pt/ We also teach Medicinal Chemistry post-graduate courses and Workshops. We want to use chemaxon to draw small molecules and calculate properties such as, pKa, logP, in teaching classes and research.

Drawing organic molecules...

Teaching 14-19 science. It will be implemented throughout the GCSE/KS3/AS/Alevel parts of the course.

Our research is essencialy focused on the structure-based and ligand-based drug design. It\'s really strictly required for us calculated phisical and chemical parametres such as logP, logD, TPSA, pKa and so on, at least it\'s deeply essencial also the possibility of managing these great amount of data. For this reson we would like to have the licence for Marvin package.

I am working on the Structure based drud design of anti-cancer agents.For which I need to perform several chemical structure generation and studies with MD.This package would be of real use to my research.

Teaching in clinical pharmacokinetics of drugs. Research on therapeutic drug monitoring.

Good afternoon, we would like to evaluate mainly JChem for Excel. If time allows, I would like to extend the evaluation to other modules as well, but definitely in a future time. Regarding the evaluation itself, it will focus especially on SAR tables, and therefore you will get some more request of download in the near future from our medicinal chemists.

Student in Orgo.

Physicochemical property prediction for natural flavonoid antioxidants.

I'm working on reaction descriptors: structural and physicochemical properties of reactants and products

I intend to use Chemaxon's tools to design small molecules in a drug discovery projet tackling neglected diseases, like tuberculosis. I hope do design a small molecule, calculate its properties and use the output, whenecer neessary, in other freeely available software packages for docking and/or MD simulations.

Tools for quantum calculations (converting of mol files etc.)

Will be used for organic chemistry class learning

To write a chemical constitutional formula in the report.

to see if this software could be used as an alternative to cambridgesoft\'s chemoffice.

My research topic is investigation of fate and transport of pharmaceuticals in aquatic environment. For my research, the chemical properties of pharmaceutical are key parameter. For example, hydrophobic pharmaceutical can adsorb on organic surface in environment and octanol-water partition coefficient (log P) of pharmaceutical is import parameter to estimate transport of pharmaceuticals in water. Academic package of ChemAxon will be used two main purposes. First, estimation of octanol-water partition and distribution coefficient (log P and log D) will be calculated. The hydrophobicity of pharmaceuticals depends on pH of water and the specific data of pharmaceuticals under different pH are not usually available. However, ChemAxon software (Calculator Plugins) can predict log P and log D based on the chemical structure of pharmaceuticals. This function of the software will significantly helpful to understand fate of pharmaceutical in aquatic environment. Second, metabolite of pharmaceutical will be estimated using ‘Metabolizer’. Pharmaceutical can be degraded in environment by microorganism. If metabolite products of pharmaceutical are known, detection and quantitative analysis can be achieved much easily.

Our group, the Center for Structural Biology, uses X-ray crystallography to determine the three-dimensional structures of proteins which are candidates for drug targeting. We then use this structural information and a combination of computational and high throughput wetlab techniques to screen for small molecule inhibitors of the protein. This application will be used to understand some of the chemical properties of our small molecule \'hits\' that may be used as inhibitors.

This software will be used to prepare slides and handouts for classes. I will mention to the classes that I use an alternative to ChemDraw for those who are not interested in MS Windows and provide more information on request.

Preparing illustrations for classes and publications.

Calculation of small molecule properties to facilitate drug design

The library manages our campus site license to another chemical structure drawing software suite. We have many Mac users who are looking for alternatives to this product, since the software we license has very little in the way of Mac software and support. I don\'t do any chemical research myself, but I am trying to help users set up databases or use the structure drawing tools. I would advise our users to apply for their own individual ChemAxon academic license as I assist them with set-up.

Batchler of chemistry

Organic chemistry use.

I actually want to use ChemAxon tools to do reaction mapping and standardize my reactions.

Provide undergraduate and graduate students with a freeware chemical drawing tool of prefesional quality. Create on line inventories of reagents for academic laboratories

Cheminformatics

Computational drug discovery. Protein-protein interactions and docking. http://structure.pitt.edu/

personal learning

use in the chemo/bioinformatics field for study of protein-ligand interactions.

just using the tools menu option to quickly access molecular properties, such as pka

Evaluation of molecules stability, reactivity and physico-chemical properties

To assist in the characterization studies of the biological activities of venoms, with the aim of seeking new approaches to the treatment of patients envenomations in Brazil.

Work on antioxidants in food systems. Teaching food chemistry and surface&colloid chemistry.

Creation of scientific molecule libraries for screening purposes.

We are studying the conversion of biomass, particularly cellulose, to fuels or chemicals. Currently we are studying pathways for the decomposition of glucose in different solvents. This research entails both experimental studies and computational chemistry.

Research aims: find preferred ligands for mouse olfactory receptors. Aspects of use: Drawing managing structures, computing physicochemical properties, converting file formats

I have benefited greatly from using Marvin as a study tool for my organic chemistry classes, and would like to have access to the academic package so that I can have the extra plugins (such as the isomer plugin - would be very helpful to be able to check my work).

Organic chemical modeling.

Research: visualization of chemical data

I will be conducting seminars on the pharmaceutical industry with particular emphasis on medicinal chemistry and looking at aspects of leading finding and library synthesis, the ability to demonstrate, how to generate a library of compounds and tolook at the physical properties would be very useful for the students

asdsadsad

As part of the our project the goal is to identify drug candidates that inhibit selectively those dominant oncogenic mutants, that are driving the cancer while the wilde-type protein of that oncogene will not be affected. As one approach of this project the goal is to identify compounds from commercially available sources by a virtual screening appoach. For the handling and selection of input structures it is planned to use ChemAxons database Instant JChem.

Development of fragment-based screening methods. Database of a library of chemical structures. Handling of screening data. Possibly use screening hits to elaborate and synthesize more potent binders.

Organic chemistry research

A compound database will be established in our lab and the ChemAxon software were considered to be wonderful information managing soft. ChemAxon software will be used to administrate the structural formula, the chemical properties and the biological activity of the compounds.

the program will be used in academic research that allow the student to explore the different program tools. although give the student an idea f how important is the software and computing now a days.

The Swedish Environmental Research Institute is a non-profit environmental research institute (50% Government ownership) with diverse research in the environmental area. Chemaxon\'s products will mainly be used in environmental assessment och pharmaceuticals (acting as an independent reviewer of environmental data for pharmaceuticals in Sweden - www.fass.se) as well as in large screening projects of pollutants performed for the Swedish Environmental Protection Agency. For more information, visit www.ivl.se or contact Per Wiklund (per.wiklund@ivl.se) or Andreas Woldegiorgis (andreas.woldegiorgis@ivl.se)

Evaluation of molecular drawing software, naming and picture output

Pka calculation of simple molecules

Molecular modelling of alternative substrates for an enzyme of interest and determination of possible conformations of alternative substrates.

We want this software to generate a chemical inventory database for easily finding/sorting chemicals.

It will be used for drawing chemical structures for seminars, lectures, and publication, especially with respect to cofactor and ligand binding in proteins and for drawing the active sites of enzymes.

Used in file conversion and in finding minimum energy conformers for docking experiments

Theoretical investigation of molecular crystall packing.

USE : IUPAC names generation for the test set toy molecules. RESEARCH : Free energy methods comparison and validation.

search chem

this software is used in molecular modelling course to teach undergraduates . It also is used for QSAR research studies

I would like to use "Marvin Beans" to sketch molecular, find structure online, or calculate some properties (such like polarity, orbital electronegativity etc. ) for show in my class

I am attempting to create a computer cluster with my students that will be used to perform docking studies on virtual libraries of compounds. I need to be able to work with Excel files that include structures.

The department of Chemical Biology in the Institute for Medical Biophysica and Biochemistry at Karolinska Institutet is a non-profit, national academic research facility dedicated to education and assisting academic groups in the Swedish research community with access to state-of-the-art tools for small-molecule research and development. Core capabilites include Assay Development, HTS, Biophysical and Physiochemical characterisation, and synthetic chemistry optimisation. It is hoped that the centre will aid in the development of high-quality chemical probes for unraveling the underlying complexities of biomedical science, thus aiding in developing innovations and new therapeutics.

The department of Chemical Biology in the Institute for Medical Biophysica and Biochemistry at Karolinska Institutet is a non-profit, national academic research facility dedicated to education and assisting academic groups in the Swedish research community with access to state-of-the-art tools for small-molecule research and development. Core capabilites include Assay Development, HTS, Biophysical and Physiochemical characterisation, and synthetic chemistry optimisation. It is hoped that the centre will aid in the development of high-quality chemical probes for unraveling the underlying complexities of biomedical science, thus aiding in developing innovations and new therapeutics.

Use for teaching basic chemistry concepts to high school students

I aim to use the program to show my students VSEPR theory and molecular geometry.

Used to demonstrate models of various compounds.

Creation of molecular structures to teach Organic chemistry

to work ace organic

Our research is about the calculation. Recently we want to do some reasearch about the organic reaction mechanism. The software can do the conformation search is needed. So we want to use this software.

developing a QSAR model, where the program will be used for calculating/developing descriptors. This is within the field of CO2-capture.

I need to see my chemical structures which are in SMILES, in excell where I could i have other columns like activity dat anad so on..

Training/teaching and research in medicinal chemistry and chemical biology.

To introduce the students how to use chemical tools.

Tutoring undergraduate students in second year organic chemistry, the MarvinSpace program will be used to show small groups of students (in tutorial) the following concepts: 1) Charge distribution 2) Chirality 3) Cyclohexane conformations (Boat vs. Chair etc.) 4) Towards the end of the course, visualizing some larger molecules like polypeptides and polymers 5) The power of computers in predicting properties, like NMR spectra (chemdraw) and pKa\'s/isoelectric points (Marvin)

I am mainly doing MD simulations also teaching phd stuents.

generating structures of compounds

I am a student. Our course requires the use of ACE Organic. I would like to obtain this license to make better use of my resources in this class.

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Basic and advanced chemistry courses

I think ChemAxon will be very helpfull in my research since currently I´m working on the theoretical development, computacional implementation, validation and application of novel measures of chemical similarity.

I am teaching medicinal chemistry. In the medicinal chemistry course we talk about computer aided design stratagies and this will be perfect to be able to show the students a direct example. For research, I am interested in understanding regulation of proteins at cysteine residues and would like to be able to determine which cys residues in a protein have the lowest pKa\'s so I can implement mutational analysis on those first.

Teaching on master degree level exemples of descriptor calculations for QSAR. Software installed to a specific computer accessed locally. Research on drug/membrane interactions and molecular modeling.

K12 school - teaching children the basics of chemistry

I am initiating a program in environmental chemistry and like to show the students the tools (such as acid dissociation constant, log P) can be modeled using your software.

To calculate logD values for the E. coli metabolome.

I\'d like to calculate polarizabilities of some molecule.

Bachelor theses

I am a student at UNCG and I am taking Organic Chemistry and using Ace Organic. When using ace organic it says I need a lisence from Chemaxon to use steroisomers,

We carried out research works in organic chemistry field. Also, I need the license for teaching. I have a lectures and practice in organic chemistry, methods of organic synthesis and related discipline.

study the interactions of Protein and small molecules

I'm looking at the separation of chiral molecules in metal-organic frameworks using molecular simulation techniques such as Monte carlo and molecular dynamics.

polymer structure by afm

Chemistry

Wish to use as learning aid

Using MarvinSketch for making presentations used in Medicinal Chemistry 1, Medicinal Chmeistry 2, Drug Biochemistry & Metabolism

étude de la stéréochimie des molécules avec des étudiants bac + 1 et bac + 2

This will be used for further understanding and use in Organic Chemistry.

Drawing, Visualisation, Learn how to use the different tools

I'm a student of Moscow State University department of Chemistry. i'm fond of Mass-spectroscopy, but sometimes it is very hard to understand can this exact particle be charged, or no. that's why i ask for the probability to take this license for especially charge plug-in

LogP calculation, drawing

I will use the software to more accurately depict molecular structures to my students.

We would like to determine the polar surface area of siderophore molecules in order to make preliminary estimates about how they may be incorporated into a humic acid micellar solution. We will use this information to interpret future 19F NMR studies to see how incorporation into micelles changes siderophore conformations.

The aim of my PhD project is to develop small organic ligands for G protein coupled receptor (GPCR) and their regulators. To do so, I use virtual screening and modelling approaches on crystal structure of the proteins of interest. My day to day need is to classify and sort small organic compound (SOC)library in a database, render 3D coordonnates of the SOC to prepare them for virtual screening, analyse the chemical space of libraries, predict physico-chemical properties, screen compounds in libraries based on their chemical structure, etc. My main focus is a family of GPCR signaling regulators named arrestins. I try to develop a tool compound that will allow to better understand its cellular function.

Carbohydrate synthesis

I am a teacher in Chemistry and Mathematics at an upper secondary school in Oslo, Norway. Parts of my teaching is in the International Baccalaureate (IB) Programme, which offers pre-unversity courses in various subjects. My aim is to use the software for preparing worksheets for my Chemistry students, for writing instructions for practical work, as well as for making viewgraphs to be shown during classes. Being able to quickly make drawings of chemical structures would greatly facilitate this work.

Current research project is Molecular modeling (QSAR)

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The software will be used for my research on computational drug design. It will also be utilized for teaching in my course, Biomedical Physics, PHY 316.

I\'m studying about bio-activity of compounds in natural resources. I will use this app. for drawing these compounds in reports.

Berechnung von pka-Werten

I use it for phy-chem prediction of different novel compounds

We require visualization and chemi-informatics software to support our research efforts in the chemical biology of DNA replication.

Studies in both biology and chemisty and research projects in both.

Conformer search

virtual screening

draw molecule to present different functions to student

The tools will be used by students in their diploma research work in the Kyiv University

A major area of research in our group is on chemical speciation of trace elements. Our primary interest is on the speciation of metals (such as mercury, lead and cadmium), in view of their important impact on the environment and on human health. We have developed several analytical techniques for the speciation analysis of trace levels of mercury compounds in water. These techniques, combining advantages of solid-phase extraction with atomic absorption,UV- Visible and NMR spectroscopy, are applied to environmental studies. One current project involves developing new triazene complexes of heavy metals. Our focus is on transition metals. The crystal structure and the crystal chemistry (elemental composition, bond distances, bond angles and connectivity or topology) determine the electronic structure which in turn fixes the physical and chemical properties. Also the thermodynamics of these complexes are studied to determine the interactions between metals and ligands.

Would like to carry out sub-structure searching

small molecule screening using Marvin Sketch to denote structures

Necesitamos comparar un par de moléculas y mostrar la parte diferente de una respecto a la otra.

Determination of physicochemical and pharmacokinetic properties of drug molecules.

We will use JChem for calculating physicochemical properties of small molecules, which will be used for creating SAR models.

a better way to understand things

Teaching - Advanced Organic Chemistry lab Research - Orgametallic synthesis and catalysis

Our research group is a multi-disciplinary group working in lead optimisation based on the ADME properties of a range of compounds, targetting various medicinal targets. We would like to apply some of your tools within the JChem package to evaluate and manage in silico properties of our library of structures. The ultimate and hopefully publishable goal is to build models for predicting in vivo properties. Teaching applications will be limited to post-graduate students, who are likely to generate publications, but possibly not until after Thesis submission at the conclusion of their studies.

To aid my in tutoring my classmates

We are investigating ways of using Marvinsketch with online tutorials. Students would draw structures in Marvinsketch and then copy the structure as a SMILES string to Blackboard for assessment.

Studies of new drugs and docking

college is involed in studies related to seaweed . analysis of the sequences of the components that are extracted from the biotechnology department

My research involves analysis or virtual libraries with a special interest in heteroaromatic rings. I am also working on aspects of the druggability of protein-protein interactions.

determine of hydrophobiciti and partition of antibiotics

I am looking for a tool to draw molecules and to predict some features

I am doing my research in bioorganic chemistry. I have to synthesize some modified nucleosides andstudy their inhibitory activity.

We will be using the product to draw structures, look up structures and use the metabolize to find the metabolic pathways of naturally occurring products.

Test a computational model.

We are working on mapping chemical space to sensory input space in the olfactory system of mice. To this end we employ Instant JChem to manage data (chemical descriptors and experimental data) on receptor activation.

I'm a CompChem PostDoc working on a database project. This project involves interrogating literature chemistry space to generate a good understanding of SAR for specific drug targets. (the targets covered include GPCRs, Ion channels and Nuclear Hormones Receptors). The output of this research will be a publicly accessible database of privileged chemical scaffolds ffor target families.... Review articles and specific publications may result from this work.

Software will be used to teach student about chemical structure and exploration of activity data.

Will be using it in my Pre-AP Chemistry and AP Chemistry classes. Will be used in discussion of covalent bonding along with molecular geometries of covalent compounds. Will use it to show Lewis dot structures. Will be using it to create 2-D and 3-D molecules for discussion in class. Currently learning what MarvinSketch can do. Would like to use it for showing chemical reactions and simple organic reactions.

I am implementing a database and search system for data from high-throughput screening experiments specifically targeting neglected tropical diseases (e.g. Schistosomiasis). Marvin and JChem would provide the search frontend and backend, respectively, enabling collaborators from multiple universities to search experimental data by compound. The work is publicly funded by the National Institutes of Health and has the potential to benefit millions of people.

We perform a cicle of lectures and practical lessons on drug design for our students. Also we perform molecular docking and dynamics simulations. We need a software for preparing molecular structures.

I will use ChemAxon for calculate pKa of compounds

Medicinal chemistry (CBMS306) involves the synthesis of a library of sulfonamide antibiotics and their evaluation as drugs. This involves physical characterisation such as NMR data, logP (on one compound), IR, UV etc. This data is used for QSAR determination but we wanted to add calculated data such as logP, pKa, logD, molar refractivity etc to support the QSAR development and learning outcomes. In research, we are interested in the acidification of the oceans and what effect this will have on the ionisation of species like histamine (a signalling molecule).

First-time user; don\'t know yet.

pKa calculations for ligand molecules to generate likley protonation states for docking and virtual screening predicition of micro-species distributions for ligand molecules predicition of stable tautoers for ligand molecules drawing of test case molecules for improving my structure recognition program

We want to evaluate the program for using it in both research and teaching. Our research involves the synthesis and evaluation of anti-viral compounds. I teach Synthesis of Drug in the Faculty of Pharmacy.

The software will be used to describe in detail the mechanisms that occur in various organic reactions. These reactions will be used to build an online catalog (or knowledge base) that will be used by students and teachers.

We develop libraries of materials for various biomedical applications ranging from gene delivery to stem cell differentiation. Currently, we have no structure depository for all of the compounds prepared (nor a common location for results). I am hoping to start using your tools to implement this.

Developing a model of the binding pocket for a new drug, monepantel, on the acr-23 protein from C. elegans. Different structural analogs of the drug will be generated for docking analysis using autodock vina

This license is used for academic qsar research and for database search on the www.hergcentral.org website run by our lab.

I am Sunil Nalwade, working in National Chemical Laboratory as a Research Student.

Students use software to learn about naming and molecular geometry.

Our theoretical research is based upon nano electro-mechanical systems where we typically calculate the electronic properties using density functional codes linked to molecular dynamics. We find that to implement many of the calculations we need initial starting configurations which will be facilitated by using your suit of applications. If our group finds that your product is useful then we will look to make extensive use of it in the future.

synthesis reactions with aldehydes and amines

examining a set of compounds and export to excel

Research - preparation of chemical structures and IUPAC nomenclature in publications Teaching - preparation of teaching materials for undergraduate lab practicals

Hit to lead Optimization using marvin Specially the LogP calculator

We are trying to build up an easily accessible database of our compounds and the JChem applet seemed to be the right tool.

molecular modelling work for receptor complex

I am a student from China. I want to build a website . My website will be free for everyone. Anybody can discuss chemical reaction on the website.

for a study myself

I am currently a student who\'s studying in a Laboratory techniques in biotechnologies. I discovered your software recently and find it very usefull as a more powerful and more convivial (and mac compatible) alternative to ChemSketch. The purpose we will have of the software is to provide us students, with an easy way to draw, create, calculate and evaluate chemical reactions and molecules.

In my courses I need to draw complex molecules and your software is really great for that. It really helps me in my work.

PhD in Computational Chemistry.

I want to use it for geometrical calculations for different material. With the information I can get the depth of a monolayer of an oxide over another oxide.

for research

I am trying to find a way to cluster compounds found in HTS with moderate to high scores. I am hoping to fine a useful finger printing method that can reveal structural leads for inhibitors.

Data Mining Group Project - Based on the article - High-Throughput Ligand Screening via Preclustering and Evolved Neural Networks written by: David Hecht and Gary B. Fogel Project:

Using Marvin for 3D conformation building, scaffold extracting (e.g. Murcko Scaffolds) and physical properties estimation (logP, mw etc.) in library compounds. Using Jchem base for managing designed compounds in the lab.

I am interested in using the property prediction software for calculating various properties (i.e. pKa, logP, etc.) of a library of compounds that I have recently synthesized. I will accompany any values obtained with the software with a note in the experimental section of the manuscript that your software was utilized. I am currently a postdoctoral associate in the laboratory of Professor Robert Langer, whose manuscripts are highly read and cited. I will use the license only during my time at MIT, and can include a reference to the software in all published manuscripts where the software was used.

We investigate complex molecules of biological interest in super sonic jet.

•Computer representation of chemical structures and electronic exchange formats - Database management systems in chemistry. - Descriptors, pharmacophores, chemical space - Similarity, diversity, clustering: design and analyzes of chemical libraries. - SAR classification models (Decision trees, SVM, Networks of Neurons) and QSAR regression models (MLR, PLS). - Validation and applicability domains of QSAR models. - Docking. Virtual screening, hit selection. Lead optimization.

Our lab searchs for molecular imaging probe and could use your software to analyse them.

Molecular characterization of Staphylococcus aureus enzymes. The study are focused on activity, pH optimum, thermostability, substrate specificity, inhibition by substrate analogues and metals of the enzymes.

j'enseigne les sciences physiques et chimiques à des élèves de premières scientifiques

I would like to learn your software suite for building 3d models of organometallic transition metal complexes. I am learning a lot of computational chemistry and I need a good software program to generate 3D coordinates for DFT input files. I found your software on the internet earlier today and it made me want to immediately stop using my chemDraw and chem3dDraw.

structure activity relatioship structure drawing and caluclation of pharmacological substances 3D structure analysis of proteins

1.Build and maintain a small database of structures for use by our undergraduate students 2.Incorporate the Marvin applets in the web pages of our laboratory courses of Organic chemistry.

Currently the research is centered round the glucopeptide antibiotic vancomycin. By use of micro-cantilever arrays we try to both further the understanding of antibiotics and use several model systems to investigate mechano-chemical effects. These mechano-chemical interactions is what we detect using our cantilever arrays since the chemical reactions changes the surface stress on our cantilever arrays and hence can be used to determine binding constants etc. Charge plays a important role in our studies, so I appreciate the charge and pKa calculation packages.

Calculaing lengths and geometrical properties of synthesised molecules.

Will use as an alternative to ChemDraw: drawing chemical structures, reaction schemes, etc.

Macrocyclic nitrogen containing ring systems with a view to imaging. Use of software in internal report writing (if papers are published i wont write them, my boss will).

I will try to use this software in teaching of General and Inorganic Chemistry for students and element-oranic and dendrimer chemistry for Magistrant students.

Interaction between ligand and protein

Undergraduate students involved in drug discovery project of protein-protein interaction.

Undergraduate students involved in drug discovery project of protein-protein interaction.

I’m using Marvin Beans for educational purposes for undergraduate students, like visualization of molecules in 2D/3D in lab/ lecture courses. Furthermore I’m using it to calculate chemical properties such as pKa/b values for a better understanding of the reactivity of organic molecules.

Undergraduate student involved in drug discovery project of protein-protein interaction.

Development of a database for myxobacterial natural products, consiting of a MySQL backend and a GUI frontend programmed using .NET technology.

I will use it in my lectures and practical courses about cheminformatics and modelling In research, we would like to use the program of OntoChem (Lutz Weber) which includes your software.

I am developing a graduate course in chemoinformatics at NCCU. We will be analyzing HTS data and performing structure based similarity searching and clustering.

We are working on structural bioinformatics projects and would use Chemaxon and its tools for analyzing small molecules and ligands.

Will be used to process a large chemical database (tautomers, protonation states) in preparation for use in virtual screens by docking against protein targets of interest.

Experimental Therapeutic Centre(ETC) is research institute funded by A-star singapore. ETC is involved in translational research activities and collaborates with other research institutes in A-Star domain.

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I hope to find a program that will satisfy my needs. I plan to use the Instant JChem software to have an overwiev of the chemicals that I use in the lab.

Molecular modelling

I deploy a web site on the chemical study and discuss successful people

I lead a research group focusing on biochemical and small molecular responses of plants to abiotic stress. We have established a metabolomics laboratory with the aim of analysing metabolites from various sources, including model plants and animals (e.g. blood, liver, muscle samples). We use mainly GC-MS, HPLC combined with UV-Vis, MSn (ion trap), electrochemical (Coularray), and charged aerosol detection (Corona). My teaching includes courses on metabolomics or small molecule analysis, at our University and also at the University of Helsinki. The software would be used mainly for research purposes, but I would like to introduce the software package and it functionalities to our students during metabolomic courses. I am not yet very familiar with all the possibilities that this package has, and thus, including all possible aspects of use is rather difficult. I would imagine that at least editing, manipulating and visualizing chemical structures, connecting the structures to their physicochemical properties, and converting between various chemical file types would be useful tools. We also do analyzes on the metabolic fate of xenobiotics, for which the Metabolizer may be useful. Currently we do not have good solutions for database related issues, but we have to look into it in the future.

I hope to find a software to manage huge databases. I have to search within these databases for possible metabolites that I found in metabolomic studies...

Parmaceutical Chemistry Research, Drugs Biotecnology. - Structure drawing - Results visualization - Virtual Library Screaning - Property calculation

Building of GPCRs focused library

The software will be used identify behaviors and metabolites of trace organic pollutants in drinking water biofilters.

I am a student and I need a key License to enter certain plugins for my homework using my academic package for ACE ORGANIC.

complexation of the biology active compounds (NMR, UVVIS, MS)

Since I work with microchip electrophoresis it is very useful to be able to calculate the charge of various molecules at various pH. Our goal is to separate amyloid beta peptides for Alzheimer\'s diagnosis. Now I have tried Marvin and found it very useful! Therefore I would also like to have a teaching license, to use it when I teach students, e.g. two students currently doing their bachelor project under my supervision.

Should be used for showing the basics of chemoinformatics, for drawing structures, and for a chemical inventory.

Create visuals for lectures on second messenger sugnaling systems

Caclulation of pKa of a fluorescent chromophore from the priotein mTFP1

structure biology

Use of the software for construction of complex chemical structures from simple starting materials in the most effective way.

I just want to know how this marvin skecth will be useful for our project to draw chemical strutures.

My research interest lies in the filed of radiation biology and countermeasures. As you know radiation countermeasures does not fall into the priority areas of drug discovery for many of the big pharma because they don’t see it as profitable. Hence the radiation countermeasures programme is basically is government funded and carried out only at few places in India and of course suffers from slow pace. Presently I am exploring the possibility of screening already approved drugs for their possible protective ability against radiation over exposure using vertebrate model organism (zebrafish). I am in particular fascinated towards this approach as it requires efficacy evaluation and once proof of concept is achieved then it has the advantage of reaching the clinic relatively faster. I sincerely feels that evaluating already known and approved drugs for the radioprotection (repurposing) will significantly contribute towards the development of radioprotectors.In this connection I would like to use the chemoinformatic approach to prioritize the compound for screening.

I want to use the software for pre/post-processing before/after ligand docking.

We study the drug design directed against several proteins implicated in cancers. We would like to use your software in order to help us in this research area.

Drug discovery.

Required for teaching of Ph.D research scholars at our division and also for developing QSAR models and structure activity relationship study of phytomolecules and their derivatives as part of our ongoing institutional projects related with anti-cancer, anti-inflammation, anti-malaria etc. I have two research trainees doing their master degree project work under me and three Ph.D students doing work in QSAR, docking and ADMET analysis. I will definitely give proper references in our publications.

This software will be tested for use in a Computational Chemistry course with focus on organic and pharmaceutical chemistry.

QSAR studies of substrates and inhibitors of serine hydrolases and enzymes of adenosine metabolism. Mitochondrial dysfunction. Physicochemical property prediction, e.g., logP, pKa. Molecular alignments. Molecular docking.

Screening large libraries for activity against several protein misfolding diseases. This program will be used to organize the data and guide SAR efforts.

Show how protonation changes logP of amino acids to students.

Structural biology of membrane protein

I would like to evaluate the features that the software offer to me as user. LogP predict feaure and flexible allignment.

Prediction of physicochemical properties of biologically active small molecules; management and analysis of pharmacological and other data

Teaches Graduate level introduction to biochemistry Chem641. Class has typically over 100 students per semester. Wishes to use the software to prepare class lectures and slides.

Our small lab is attempting to find a high affinity ligand for our protein of interest. this is our first foray into virtual screening of ligands and are trying various packages. We are most interested in the screenMD software program,as we are using other programs, particularly autodock vina, for the finding the initial ligands of interest, and are looking for programs for scaffold hopping.

i am doing m.pharm pharmaceutical chemistry in srm college of pharmacy i required this software regarding project purpose regarding the properities of synthesised compound

calculation of molecular descriptors (log P)

I will use the software to create chemical structures useful for my teaching course and to be inserted in my publications.

To establish H-donar acceptance of various molecules

For cheminformatics research..

We are studying experimental methods to measure logP and pKa of newly discovered drug-like compounds and wanna use calculation by this software as a comparison.

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especially for calculate pka of ion exchange resin and estate thermodynamics character

I hope to use the software to evaluate results from a high throughput screen which I am developing in the lab.

Using Combinatorial and Multi Component Reaction Chemistry (MCR). Creating virtual libraries of MCR chemistry and computational analysis of physiochemical properties of libraries.

The database will be used for organic chemistry instruction. After making topic selections and searching to see if the entry had been taken by another student, students will add the molecular structure that is the topic of their project to the database. This will expose students to the use of a local database and will provide a mechanism for us to catalog entries.

I would like to use your software tools in my research about reaction mechanisms. Especially markush enumerator seems to be quite useful, for generating structures. 2D to 3D converter capabilities can help to use this structures in quantum chemistry calculations.

Current research consists of investigation of the structural and funictional role of key non-active site residues that may be involved in P450 2B4 plasticity through residue-residue interactions, hydrogen/deuterium exchange-mass spectrometry of P450 2B4 in the absence and presence of 4-(4-chlorophenyl)imidazole, 1-biphenyl-4-methyl-1H-imidazole, and ticlopidine, and efforts to crystallyze P450 2B1, 2B4, 2B5, and 2B11 with a set of small molecule mechanism based inactivators. The research will involve elucidating product profiles from a set of mutants of P450 2B4. The research will require represenatations of small molecules, and prediction of mass spectrometry data for the LC-MS analysis of products would be helpful in experimental design and analysis.

MRI contrast agents

Making chemical database

I’m using Marvin Beans for educational purposes in school, like visualization of molecules in 2D/3D in class. Furthermore I’m using it to create molecules for handouts, tests, etc. while preparing for the next lessons.

i will use it for my research work.

I\'m interested in identification of pharmaceutical metabolite in aqueous environment. For most pharmaceuticals and their biotransformation products, these pathways in the aquatic environmental are largely unknown therefore metabolizer software of chemazon will help for my reserch topic

Virology and Biochemstry at the Institute of Medical Virology of the University of Heidelberg

I am a chemistry student. I will use the software to learn, work on assignments, etc.

Dear Sir, With best regard a brief description of my teaching & research is represented below. I work on Ab initio quantum mechanical methods together with DFT, TDDFT, MC and MD. My works hover around the determination of thermodynamic parameters like pKa, acidity, basicity, rate constant of proton transfer, determination of anharmonic frequencies and subequent impact on energy paramenters of chemical interest. I do have some research pubilications starting from modifying CNDO/2 and working out methods for determining the Solvation energy of molecules and ions in their singlet states apart from some papers on Graph theory and Group Theory. My works necessitate the geometry optimization (global minimum) and thereafter Hessian computations using VSCF methods. I am in touch with eminent scientists working in the same field at present. I teach Quantum Chemmistry and Spectroscopy in the Post Graduate classes in our sister concern (DCCS, Rahul Foundation) together with teaching Chemistry, Material Science and Environmental Science in the B. Tech Engineering Degree level classes. I would request for kindly issuing me a free academic license for JCHEM and MARVIN. I shall cite ChemAxon as per your prescription in all future publications in this regard. Since my teaching and research is purely academic and also absolutely non-commercial, I pray for kindly giving me free license for the evaluation of the afresaid softwares and my future contribution to the forum if kindly accepted me as a forum member. Looking forward to your kind consideration. With best regard, Dr. Biren Hazra, Assistant Professor of Chemistry, Department of Applied Sciences, Durgapur Institute of Advanced Technology and Management, G. T. Road, Rajbandh, Durgapur, West Bengal, India. PIN 713212

I would like to use for chemoinformatics research

Glycobiology: Interactions of carbohydrates with proteins, e.g. sialic acids with Siglecs

It will be used for writing a structures and reactions for a papers. It will be use in my project \"Synthesis of a novel organometalic antiestrogenes\" for a calctulation of some properties of a compounds.

QSRR, Bioinformatics, Protemics

For Structure

Draw structures on Linux

Our research aims are to examine drug targets and their interactions with ligands using modeling techniques (homology modeling, molecular dynamics simulation, docking, pharmacophores).

I am working as a Associate Lecturer for Bioiformatics at KIIT School of Biotechnology,KIIT University.Simelteneously i am also doing my PHD work in Computational Drug Designing for Anti Malaria Drug Development. For teaching in Bioinformatics specifically practicals in connectection to Computer Aided Drug Designing and also in view of my PHD research work i need the Marvin Software with a academic license.

Study structure-activity relationship in high throughput screening experiment.

To enable students to draw and visualize organic molecules in synthesis.

learning tool

Presentation of chemical structures and structure function analysis the course: Pharmacodynamics and Applied Therapeutics SAR analysis of newly synthesized and target screened compounds

Building chemical structure database for QSPR analysis

Study of ligand pKa values.

The software will be used to: 1) Standardize molecules from PubChem database and study them using LINGOS techniques. 2) Molecule modelling 3) Knowledge extraction from molecules 4) Calculation of molecule properties

I am a postgraduate student in Guangzhou university . My major is Organic Chemistry. In school of Chemistry and Chemical Engineering

Research Aims I am specifically interested in using MolConvert to work on in silico screening of ligands for in silico marine toxicology studies. Teaching Implementation I am co-teaching a course on evolution, including molecular and protein evolution, and am developing a course on bioinformatics and molecular evolution tools. Software demonstrations will be a part of the second course.

Molecular modelling. File interconvertion. Generation of virtual compounds.

Teaching school children of the 3d structure of molecules

I am going to use tools for teaching chemistry in the classroom.

Preparation of presentation materials.

Research areas are computer-aided drug design and medicinal chemistry. Specific topics include FAAH and MGL inhibitors, CYP-active compounds, nuclear receptor ligands and GPR55 ligands.

chemsketch to draw and then cxcalc use to calculate descriptors of various chemical entities for further data mining

My professor, Dr. Kevin Jantzi, is looking for an alternate program (instead of Win-PLT) to use to create homework assignments and exams for his students. He is professor of organic chemistry at Valparaiso University. His email address is kevin.jantzi@valpo.edu.

Comparative analysis of positive hits in drug screening for undergraduate research project.

I am currently teaching an online organic chemistry class that uses the ACE Organic platform and would like to use marvinspace to show details about stereochemistry.

Teaching aims : To teach medicinal chemistry and Drug Design in my Department (Pharmacy): To explain chemical structure in 2D and 3D, isomers struture,conformations, geometry and calculated physical and chemical properties of compounds/drugs. To show that modification of chemical structure of drugs may change their physical and chemical properties, that may modify their biological activity. I need a tool to make easy all of that. Research aims : My progress research now is : design, synthesis and biological activity of quinazolinone subtituted benzenesulfonamide as selective COX-2 inhibitor. COX inhibitors such as celecoxib, valdecoxib and rofecoxib which selectively inhibit the inducible COX-2 isoenzyme that causes inflammation are clinically efective anti-inflammatory agents with less gastrointestinal and renal toxicity. However, they (esp. valdecoxib and rofecoxib) lack anti-thrombotic activity and hence lead to increase incidences of adverse cardiovascular trombotic event such as myocardial infarction. Therefore, there is still a need to develop better therapetic effect and tolerability COX-2 inhibitor. The majority of COX-2 inhibitors are diaryl heterocycles. For optimum COX-2 selectivity and inhibitory potency a –SO3CH3 or a- SO2NH2 substituent at the para-position of phenyl ring was essential. A wide variety of heterocycles can serve as central ring system of the diaryl heterocycles structures. I screen of various disubstituted-quinazolin-4-ones possessing benzenesulfonamide moiety, directly or indirectly bound to the ring system, using PLANTS 1.1 against the COX-2 protein (PDB ID: 6COX). For preparation of the ligands, I perform MarvinSketch 5.3.0, while for protein preparation and molecular docked poses visualization, I perform using YASARA 10.1.8. Various of molecular structure of the ligands will be docked and scored to identify structurally ligands that make similar to SC-558 as reference ligand in binding interaction to COX-2 binding site. I select one of ligands designed and predicted to have good bioactivity as selective COX-2 inhibitor. I am synthesizing the selected ligand and their analogs now. The synthesized compounds will be evaluated their biological activity and than their interaction with biomolecule target to be studied by means of molecular modelling.

ligand and structure based approach in docking and 3d qsar

Will be used to provide descriptors for monomers and cationic polymers such as length, pka, hydrophilicity, rigidity and other parameters that will be used for quantitative structure activity relationships

The Moulder Center for Drug Discovery Research strives to provide students, faculty, and future researchers with training and a good understanding of modern drug discovery and development. We will be using the Chemaxon database to maintian our growing chemical database and related biological data developed in our screening assays.

Lignad and structure based drug discovery

Project related to protein protein interactions

Teaching: molecular visualization and modeling Research: design of ligands for virtual screening

Dr. Bearss is involved in researching small molecule drug activity, the use of genetic model systems in drug development, and translational research focused on identification and validation of new targets for cancer drug development. We have a research group that includes students and post-doctoral fellows that are learning to use computational tools for structure-based drug design and SAR model development. We are are interested in using Chem-Axon tools in training of these students and post-docs as well as implementing their use in the research conducted in the lab.

I'm currently a graduate student working in the lab of Dr. Linda Broadbelt at Northwestern University. My project primarily involves the fields of computational chemistry and molecular modeling. My access to this software will be used to interpret the MDL molfiles output for our biochemical network generation software.

I am using this software to help me while I am attending school at the university and taking classes in chemistry.

We will use these programs to draw and evaluate the chemical and physical properties of several organic molecules known to binding to a multispecific drug binding protein.

We do elementary medicinal chemistry, and are in need of tools that calculate pKa values and protonation states of small molecules as a precursor to molecular docking. We are currently developing small molecule inhibitors of IGF-1R (insulin like growth factor receptor), a target in breast cancer.

Preparing images of ampipathic sturtures used in screening experiments

treatment of pharmaceuticals and personal care products

The software will be used to aid metabolic reconstruction projects for several halophilic archaea. In particular, plugins associated with theoretical calculation of factors affecting reaction thermodynamics (e.g., protonation states) will be used.

The research is related to developing new methods for computer-aided drug design. ChemAxon software will be used primarily for analyzing chemical libraries and visualizing molecules.

I would like a drawing program for my Mac which I will use for primarily inter-group presentations.

We want to make a library of drug like molecules and study their SAR. ChemAxon would be a great tool to compare the compounds.

We are using rational design in order to design new approaches to drugs against developing world diseases, primarily malaria.

Functional genomics, review compounds structure then to reactions and pathways

Im a pharmacy student using this software for class.

I am involved in organic chemistry research oriented to biology. I use Marvin to draw chemical structures in internal web-based applications

My project aims at the identification of principal arachidonic acid metabolites in plasma samples. Your software can provide a succesfull toll for the determination of optimal extraction and analysis conditions.

We use Chemaxon products to mainly for the file conversions, conformer generation. I deal with small molecule research, specifically binding mode analysis of small molecules to protein/receptors.

Structural Bioinformatics

Searching and classifying chemical databases, drawing chemical structures. Antibiotic research.

Using chemical drawing software is useful in a number of ways in my current staff position. I can draw structures to include on tests, tutorials, or assignments - or when students have questions during office hours, I can turn my monitor around and show them examples on the fly. The 3D images of the molecules can also be useful when discussing topics like sterics, or SN2 and E2 reactions. As a grad student, I find this useful to draw reaction schemes. I used the ability to make my own templates to really cut down the time in drawing certain structures (dendrimers for example). Also, I have always been interested in free software that is compatible on a variety of operating systems (I have a netbook running linux that I use Marvinsketch on).

Software used to calculate the compatability of polymeric materials with therapeutic drugs

I teach a class in molecular bioengineering and I want my students to be able to make property calculations on molecules so they can have a better understanding how structure relates to properties. Research will involve predicting transport properties of topically applied compounds for the prevention of HIV infection in the developing world.

To make the model of the molecular i've been studying.

* Use of Marvin applications to visualise and analyse protein-ligand complexes. * Use of InstantJChem to build local databases for virtual screening benchmarking.

Computational study of catalytic reactions that requires the partial charges evaluation and other important structural properties.

I am currently doing my masters internship at the "Laboratoire d'Infochimie" at the Strasbourg University with Dr. D. Horvath and producing novel fragment descriptors. I use the calculation plugin, protonation and standardizer to prepare my descriptors. They consist of producing fragments such as sequences or augmented atoms based on binned/flagged atomic properties such as charges or pharmacophores. I would like to be able to use those tools on my computer at the laboratory instead of accessing their server.

I'm doing computational research on rhodopsin, a G protein-coupled receptor that is used in visual signaling. Currently I'm developing force field parameters for the covalently bound ligand in rhodopsin, retinal, using Gaussian, and would like to use MarvinSpace to help visualize my Gaussian results.

The JChem will be used to build a chemical inventory system

for implementing small project in java using chemaxon.

The software will be used by this instructor in teaching the following classes: 1. General, Organic and Biochemistry 2. College Chemistry 3. Organic Chemistry

Explore chemical structures for organic chemistry course.

teaching materials　for students

we are leaning organic chemistry and i need a license for steriosisomers

Will be used in teaching semester electives in organic chemistry and forensic chemistry. Will be used for interactive demonstrations to illustrate powerpoints and to prepare diagrams for worksheets and exams.

I want to use this software to research molecular surface area.

I will be utilizing this software in the illustration of mechanisms that are involved in the formation of enzyme substrate complexes and their related bio-organic reactions.

CONDUCTING SUPPLEMENTAL INSTRUCTION SESSIONS AT LSU

Working on a total synthesis and need a drawing program that doesn\'t cost $1000. Would like to be able to calculate pKa values of intermediates synthesized during synthetic route to teach undergraduate chemists the importance of acidity values. Your software would greatly help.

Want to try it first but plan to use the batch tools to plot structures of substances which are outputed in my network-topological analysis of the organic chemistry network.

I am a student at CSU Chico and would like access to this program so that I might utilize it to further my understanding in Chemistry.

ligand library construction and visualisation property prediction for early ADME tox consideration presentations/communication may be applied to teaching (master level) if satisfactory

Research in Drug Designing Molecular modeling Theoretical Chemistry, QSAR Studies, Computer Aided Drug Designing

I wish using chemaxon soft for teaching chemistry in my high school

Pharmacophore mapping

DRAW STRUCTURES AND DESCRIPTORS CALCULATIONS

I am currently enrolled at Warren Wilson College as a biochemistry major. I would like to use this program extension to aid my research in molecular dynamics of a phospholipid bilayer membrane. More immediately, I am working as a research assistant at Wellesley College in a synthetic organic lab researching biologically active compounds as means of stimulating GLP-1R (a receptor active in releasing insulin). The extension of my current ChemAxon package would be immensely useful for predicting synthetic procedures.

We are designing transition state inhibitors of an enzyme, and my main aim is to do calculations of charge and geometry on candidate molecules.

Primarily the determination of speciation of chemical compounds at physiological pH

I got a bachelor degree in chemistry in the University of Porto (Portugal) followed by a Master of Chemistry specializing in organic synthesis. Nevertheless, throughout my Master degree I realized that synthetic chemists have often unasked questions. To help answer these questions, the tools of theoretical chemistry showed great potential. That’s why I decided to continue my education by completing a PhD. thesis in molecular modelling (Université Paris Diderot). So, during my PhD training I learned how to replace the serendipitous (individual approach I used as synthetic chemist) by rational drug design methods, namelly: structure-based design, molecular docking, ligand-based approached, molecular dynamics... Since then, I joined (as a post-doc researcher) a team of organic synthesis from the Faculty of Science of the University of Porto (Portugal) and the University of Aveiro (Portugal). We are working on new molecules with dual anti-malaria inhibition and I supply them theoretical information and guidance on their work. In this context, ChemAxon software will be used as a tool to draw and edit molecules and eventually Markush search will be also employed. However, other features of the software will be explored and tried.

Computational drug designing and delivery system

General chemical structure drawing for lecture and lab' teaching materials. At present I use ChemDraw.

teaching of inorganic and organic chemistry and biochemistry

Our lab is performing high-throughput screens to identify compounds that kill Mycobacterium tuberculosis. We would like to use the chemaxon software to help analyze our data (organize hits, etc). I am particularly interested in using this software in conjunction with Excel as a means to organize and edit structures.

Lear the lengh of bonds, tridimensional struture of organic compounds, (R/S) isomerism

Research from the Schönbrunn laboratory focuses on the elucidation of the structure-activity relationship of medicinally important proteins. We use protein crystallography combined with methods in biochemistry, molecular biology and medicinal chemistry to explore proteins at the atomic level. Our aim is to identify \"weak sites\" in those proteins that can be targeted by new inhibitors with potential as future drugs. The spectrum of prospective drug targets under investigation in our laboratory is diverse and growing continuously: * Antibiotic targets such as MurA and EPSP synthase. * Anti-cancer targets such as CDK2/cyclin A and glucometabolic enzymes. * Neurodegenerative disease targets such as calpain. * Male-contraceptive targets such as soluble adenylate cyclase. We generally follow two routes towards the discovery of novel inhibitors; both these approaches become interconnected if the target protein can be crystallized. The empirical approach involves the development of an assay suitable for high-throughput screening (HTS) of hundreds of thousands of small organic compounds for inhibitory activity.

Structure elucidation of the organic compound by NMR spectroscopy.

I am examining the transport of fluorescent dyes and other small molecules. I would like to use this software to determine the effective charge of these species at specified pH.

for the developmet of new tools in the field of drug designing

We are interested in using Jchem for Excel along with our in house de novo design programme and virtual high throughput screening programmes to identify potential new inhibitors of a number of targets including RNA polymerase, DNA gyrase, plasmodium falciparum DHODH and several ion channels and transporters including aquaporins.

Search smiles for molecules

Teaching introductory Organic Chemistry

Drawing of chemical structures for conference presentations, determination of pKa values.

I\'m a student at Nebraska Wesleyan University and I found your software very helpful in assisting with my homework, and I tutor some students in the chem courses here and I think your programs would be very helpful in assisting them.

I will be using this program for my chemistry lab reports. I will be using this program through May 2011, when I will graduate.

The lab focuses on the cholinergic system more specifically the nicotinic acetylcholine receptor and acetylcholinesterase.

Presently we are working in the field of drug design and QSAR and we found that this software will be helpful in our academic research.

Virtual screening and assessment of drug-like qualities of molecules.

Chemical interference with signal transduction

Investigating the active site of the protein DNA adenine methyltransferase using the Protein DataBase files that are available alongside compound libraries that we are currently studying.

The software will be used to generate different conformers of chemical compounds. Properties of the different conformers (mainly size/shape related descriptors) will be calculated and subsequently used for QSAR modeling of the ecotoxicity of different groups of chemicals.

to improve drug development

Grade 12 chemistry

Parkinsons research

Research in synthetic chemistry Teaching at different levels and disciplines (molecular modeling - combinatorial chemistry - carbohydrate synthesis)

Synthetic work. Synthesis of fluorescent reagents and reagents for bioconjugate chemistry. Click-chemistry.

I give lecture in drug design for undergraduate and QSAR and drug modeling for graduate student. My research is 3D modeling of natural product substance database, making it for virtual screening.

- visualization of biological molecules - interaction of biological molecules with potential biologically active compounds - Drawing of new compounds with potential biological activity

I am completing my final year undergraduate project and require the use of a Mac drawing program.

I am developing very first public chemoinformatics database in New Zealand named as MolSeek. This is part of activity to create a basic infrastructure for drug discovery related research in an open environment. ChemAxon Toolkit will be used to support database queries, and to implement the filters so that scientist can download the a set of chemical molecules for docking studies.

Preparing schemes.

I will use the program to help me with Organic Chemistry class

In-silico design of new molecules active against different biological targets.

I am student who is currently applying for research and would like to use such tools to enable easy navigation through a chemical database

My research activities include similarity search of ligands from publicly available small molecule databases and to find out whether similar molecules bind same targets . In this connection i am planning to use chemoinformatic tools from CHEMAXON for assessing the structural and substuructral similarities between small molecules ligands, chemical calculations, structure activitty relationship(QASR) etc. Apart from the invaluable use of your resources for my research actvities, it also will be used for teaching and practical demonstration of chemoinformatic tools for juniors and other interested colleagues(as we are having drug design and chemifomatics subject in our course).

The software is being used in our metabolomics research as a way to organize and search through metabolite databases.

metabolic engineering

Mainly Marvin Sketch to model chromophore structures for Gaussian/Gamess calculations. The conformer search function is quite useful and the work flow of Marvin is nicer then GausView.

Currently developing mass spectrometry methods for a variety of compounds and will use to calculate pKa to aid extraction processes and visuulise mass fragmentation patterns

Search and retrival of vendor libraries and create organize the 2D structures files. Use these structures for screening and if found any interesting structures, publish the work. We will cite the Chemaxon useage in all our publications.

Research: free energy calculations of ligand-protein binding using method of molecular dynamics simulations. Usage of jchem: ligand protonation state calculation.

Used for teach mechanism of reaction in Heterocyclic Chemistry to chemistry student

I plan on using this software so that students can draw and visualize molecules. I would also like to be able to use the calculator to help students determine electron distribution and acidity of hyrodgens.

Our overarching research interests are in finding chemical reagents for use in biology. We use virtual screening as a main source of this and also work alongside crystallographers developing fragment based approaches to ligand discovery. Key to this is the creation of suitable virtual libraries. We wish to use chemaxon property calculators to characterise our libraries. Access to these products will help support the education of post graduate students through their understanding of virtual library construction and characterisation.

presentation and student education

i'm working on calculations (quantum chemistry) and experimentations (solid-state nmr) of nmr properties of large systems (peptides, proteins) to determine their orientation and dynamics inside membranes

I intend to set up an inhouse small molecule database for high troughput screening and compound library generation. I want to test chemaxon's fingerprints,pharmacophore and fragment detections packages to see if they are fit to this project.

We plan to use Chemaxon's suite of programs to create, visualize, translate chemical structures within the context of drug transport studies.

I am the database developer for an online public database of information on human drug targets and their ligands (www.iuphar-db.org) and I would like to use the JChem for Excel plugin to support our team's data curation requirements.

Screening of molecules DBs using pharmaocophore templates to identify candidate H4 inhibitors

I work with the molecular pharmacology aspect of GPCR activation mechanism and will use the ChemAxon programs to calculate physical properties and visualize ligands that I work with.

Research aims include elucidation of synthetic organic pathways for the asymmetric synthesis of alpha,alpha-disubstituted amino acid derivatives.

Conformers generation for subsequent analysis and nmr shielding calculation.

I am using the software to characterize compounds in our natural products library.

The aim of using Marvin program is to provide pKa and LogP estimation for chemical compounds. These estimation will be used to predict the coefficients of partition between tissues and plasma for the compounds studied (using QSAR models)

Use in conjunction with other mathematical computational methods in prediction of products of complex organic synthesis mechanisms.

We would like to use the provided tools mainly for teaching in courses for MSc students in computer science and applied mathematics.

chimiotheque

biochemistry 740/745, drug design drawing molecules for use in sybyl

Generation and analysis of large molecular databases

Biomedical and chemistry studies.

I am studying repaglinide complexes with Beta-Cyclodextrin and their derivatives using HPLC and molecular modelling.

we are doing a qsar study on the project in cox1 and cox2 inhibition activity is studied and compared

My research concerns with developing new paradigms of molecular modeling for predictions of thermodynamic properties of complex mixtures. I'm mostly interested in the Java API to bind the functionality of the implemented packages in the framework of molecular design and structure-property relationships.

cadd, structure comparison

I plan to use the software in aspects of structure activity relationship of compounds tested for activity in alzheimers disease and cancer.

I am working in the chemoinformatic area and I need to use some chemaxon tools for my research.

To determine the microprotonation states of heteroatoms in scaffolds and the macroscopic charges of the scaffolds before enumarating virtual combinatorial library.

I will be using the package to aid me writing my thesis.

Inventory of teaching lab chemicals. Organic structure drawing and analysis for sophmore organic chemistry.

This will be used for teaching and research with some fellow students at UCSD.

Physical chemistry properties of various drugs

would like to be able to utilize drawing program for Pre-AP and AP students: 1) to be able to show them structures pertinent to their understanding and 2) to allow them to be able to draw structures in order to help process their understanding

I am a medicinal chemist involved in drug design specifically focused on oncology applications. My interests are novel scaffold design.

Utilised for my masters degree. Studying organometalic drugs in vitro. I'd like to add a chemoinformatic component to my thesis to compliment the labwork.

To implement in-silico virtual screening and drug discovery. We need JChem to create and manage molecule database, it provides some pre-calculated chemical properties.

performing substructure searching of a database of compounds

I'm a student and I want to use this program to learn basic JAVA programming and other usefull stuffs.

We are working on computational drug design using various tolls

i actually searched for an application which generates the IUPAC name from the structure. i'm a high school student in İstanbul,Turkey. i'm going to have an organic chem exam and i need such an app. urgently.

I am a student In PSE department in Umass Amherst and my research deals with synthesis of small molecules for testing anti-bacterial activity against gram-negative bacteria. I need this software to evaluate the effect of conformation, polarity and other related properties on the activity of compounds

We plan to use Marvin Sketch and Marvin view applets for access molecules data in a piperaceae data bank. The Laboratory of Natural Product Chemistry has aimed to investigate the secondary metabolism of ancient Angiospermae contributing to the understanding basic biological events. Since the secondary compounds are biosynthesized in a taxon-dependent manner, the investigation of ecophysiological process, including the biosynthetic pathways, in species cultivated under greenhouse and in vitro conditions, would contribute to describe the richness of biodiversity. The bioprospecting studies looking to unravell biologically active compounds (antifungi, molluscicides, insecticide, antichagasic and antioxidants) and adding value to the native species is the expected way to contribute in auto-sustainable conservation programs.

master thesis in toxicology prediction of acute toxic effects

Entirely for research based work based on protein-ligand interactions.

chemistry

molecular modeling

Use of the tool to evaluate the applicability domain of predictive models for toxicity

Maintaining compound libraries & management.

We are basically designing a inhibitor for prostaglandin synthase enzyme. We have generated a combinatorial Library and want to analyse the strutures using Marvin tool.

Creation of free web-site with chemical reactions search.

I am a Marvin user and have registered on Marvin web. I have used Marvin Instruments several years. Zeta Nanosizer, Laser 2000... And I cited them in my papers several times. I mainly interested in the interficial molecular biotechnology, including molecule dissociation (pKa), Molecule charges, Protein Isoelectropoint, polarization characteristics... I hope to get the licence of ChemAxon. So I can get the fully use of the software and cite it. Thanks.

I would like to use your software to generate conformations of small peptide derivatives to assist in interpreting changes in the FTIR spectra of the molecules when they are put under high pressures in solution.

drug design, Molecular Modeling

FOR DRUG DESIGN

We do screening of chemical libaries looking for chemical probes of biological processes. These studies have resulted in > 15 publications since the beginning of our group. We are interested in using Instant JChem to help us to manage our chemical library and plan for new additions.

Immobilization of molecules at the nano scale.The program will be needed mainly for structure drawing.

drug design prediction of physicochemical properties

For labworks during the course of Theoretical fundamentals of organic chemistry.

Protein structure & docking

I intend to search the ZINC database for compounds with potential as non-linear optical materials. Marvinview will be used for visualization of structures and property calculation to aid selection of individual molecules.

Organic Chemistry

for teaching in Chemical and Life Science Department Undergraduate Students in Senior Design projects

chemical structures

Teaching subjects on Organi and Computational Chemistry

Dependence of biological activity on molecular structures and properties.

I intend to minimise the energy levels of certain natural compounds using your software . These compounds, I suspect have an important role to play as drugs in Alzheimer's . Thanks

I am a polymer researcher working on nanoparticles for optical applications.

The software will be used for characterizing new reported drugs. MARVIN allows predicting the logP and logd values for these drugs.

about national products and their acitvity

chemometric methods in identification of unknown metabolites

Used for drawing chemical structures in materials engineering course.

Mostly interested by pKa calculation

IDENTIFY PHYSICOCHEMICAL CHARACTERISTIC OF POLYPHENOLS TO HELP ESTIMATING ITS ABSORPTION IN HUMAN BODY

Evaluating ChemAxon software as a possible replacement for ChemDraw in our department.

To find tools that will increase my research efficiency and productivity. Seek a structural drawing tool that will be compatible and user-friendly with iWork and Snow Leopard and be able to predict molecular properties.

Software will be used as a tool in drawing, designing and calculating properties of molecules with potential bioactivity.

Currently studying as an undergraduate and would like to use this package for my presentation.

AceOrganic.com is used to do homework in my organic chemistry class. I need the license to alter/choose stereochemistry.

computer aided drug designing, molecular modeling

Students learn to use databases of chemicals by substructure searching during our lab courses. They also get the opportunity to manipulate the data and the underlying java software. The JChem package is most suitable for this type of teaching since it is the industry-leading software application for this type of usage.

developing proper pharmaceutical formulation for the new anti-cancer drugs

mainly, i want to used it for drawing molecular structures

I will primarily use ChemAxon to calculate Tanimotos.

I teach theoric and experimental organic chemistry for students from chemical course

to predict the physico-chemical properties and major metabolites which are connected with the labs on the pollutants behaviour in the environment and the instrumental analysis (which I conduct)

Subjects of teaching are: chromatography - HPLC (analytical and preparative) and GC, spectroscopy - UV, MS and NMR. Subjects of research are: investigation of traces of drags (especially antibiotics) and their metabolites in aquatic environment

pka prediction as descriptor for herg blockade prediction

We want to use the JChem programs for creation and maintenance of our compound database. This implements calculation and storage of physicochemical properties in a MySQL-environment as well as a straightforward graphical substructure search. A publically accessible online implementation is not planned. It is intended for group-internal usage.

Organic and polymer synthesis for photovoltaic application. Design of new kind of semi-conducting polymer. Software needed to edit molecular structures and synthetic schemes

I need to use MarvinSketch for my master thesis project to calculate pKa and logD. If the report can be published, the citation of your software will be us´made.

This would be used to help me and fellow students understand material given

Rank acceptor for my enzyme according to chemical descriptors. I try to find out which groups contribute to enzyme activity

I begin to use software to calculate charge and electronegativity of atom. Someone recommended marvin and I am interested in using it.

Drug Design, and synthesis or novel inhibitors of DHODH.

- chemical screening using high-content analysis - reading sdf - standardizing sdf from different sources - drawing/insertion of new moledules to data base - clustering of compounds - search for substructures

I will use this software to teach general chemistry students how to draw and model molecules. The students also will use this software.

use of pka models and structural analysis of organic molecules

The object of our research activity is about Endocrine Disruptors Chemicals (EDCs) an heterogeneous group of substances (either natural or synthetic) that may interfere with the endocrine system of organisms. EDCs can: i) - mimic the sex steroid hormones by binding to hormone receptors or influencing cell signalling pathways; ii) - block, prevent and alter hormonal binding to hormone receptors or influence cell signalling pathways; iii)- alter production and breakdown of natural hormones; iv)- modify levels and function of hormone receptors. Among EDCs, xenoestrogens received major attention owing to their capability to mimic natural estrogens. Estrogenic compounds mainly include: a) steroidal estrogens: both natural [estradiol, estriol and estrone], and synthetic [ethinylestradiol, mestranol]; b) non-steroidal synthetic estrogenic compounds: nonylphenol (NP), octylphenol (OP) and bisphenol A (BPA); c) phytoestrogens: genistein; d) pesticides: endosulfan, DDT, dieldrin, atrazine; e) polychlorinated biphenyls (PCBs); f) plasticizers: phthalates; g) heavy metals: mercury, cadmium and lead.

I will be especially using Reactor for my organic chemistry tutorial to verify my own tasks and solutions and probably I'll be using it in my upcoming molecular-modelling lecture.

Determination of partition coefficients between n-octanol/water of single chemicals and their mixtures.

Research associate in CNRS, UMR 7200 http://bourguignonlab.u-strasbg.fr/Research/Research.htm The general objective deals with discovery, design and development of new pharmacological tools and therapeutic agents for the treatment of specific diseases or dysfunctions of central nervous system (CNS), and immune system (cancer, inflammation) Teacher in heterocyclic chemistry

I want to study the structure activity relatioship

To be used as an assisting program to Chemistry class whereas the rest of the class is able to use Chemsketch for Windows (Im using Mac) through the school. Usage will primarily be in constructing molecular structures and learning how they are bound together.

Will be used to aid students in learning how to draw organic compounds. I plan to use the charge density to help explain chemical concepts to include reactivity.

Software will be used to aid the development and formulation of lead chemical compounds isolated from cell based screens of chemical libraries. Software will be used to determine drug suitability based on LopP, hyrdrophobicity molecular weight etc.

I am working with reuse of treated wastewater. Smaller organic molecules are not rejected by nanofilter and RO which are used in many reuse projects. I am looking at chemical and physical parameters that may effect the rejection of different organic substances, at the moment pharmacuticals. Since it is difficult to find chemical and structual parameters for many of them I would need to calculate it and this program can do that.

Demostrat how to draw and display chemical structures to undergraduate students.

Studiing of reaction mechanism. We need pKa prediction of various compounds

synthes

Experimental and Computational Carcinogenesis

I am currently involved in novel peptide substrates, we study their physical properties.

I work in the laboratories of Prof. John Katzenellenbogen, where we study nuclear hormone receptors. We have recently begun a project that utilizes high throughput screening assays to identify lead compounds. We will be screening multiple libraries and need a chemoinformatic software package to keep track of results and provide comparisons between both ligand structural attributes as well as associated assay data.

i want these software for my project...my project name is signal tranductional modulator. iwant this software for engery minimization.....

We would like to generate a realistic set of tautomers to apply in docking algorithms.

first

The SGC Toronto scientists seek to determine the 3D structures of human proteins of therapeutic relevance to diseases such as cancer and diabetes metabolic disorders. We have a particular focus on proteins involved in intracellular small molecule metabolism, enzymes involved in the transfer of methyl, acetyl and Ubiquitin-like groups, proteases and nucleotide triphosphatases. We are also investigating proteins from Plasmodium falciparum (and its apicomplexan relatives) which causes malaria.

I need chemical software for making my diploma.

We are an organic materials research group that focuses on carbon-rich materials. Our current projects include polyyne synthesis, polymerization of polyynes to form polydiacetylenes, synthesis of a tetrahedral chromophore, and synthesis of a buckybelt. We will use JChem and Marvin as for our inventory system to perform structure searches. Our diverse set of chemicals requires an easy and general way of searching the inventory.

Testing use of marvinsketch for presentations.

Our research group maintains a library of purified and semi-purified natural products from marine organisms that is routinely screened for a variety of interesting biological activities. We wish to develop and maintain a database of our compound structures and associated data in order to easily access the information when requested from outside collaborators and to provide an accessible, centralized store of information. We also hope to make our information available to researchers interested in virtual screening of our library to aid in selection of compounds for assays.

We will use Chemaxon product in our efforts to identify potential hit molecules against disease of therapeutic interests. Along with our interest in drug discovery we are aiming to develop newer approaches for structure based screening of small molecules databases and Chemaxon products will be of great use to our research goals.

Our research is related to library screening of chiral ligands in organometallic catalized reactions. Our idea is to use ChemAxon programs in order to build big MDL SD library combining a ligand file library and our reaction core.

The ChemAxon software will be used as a valuable tool in teaching Medicinal Chemistry in our Institution.

pharmacological studies of agonists or antagonists for G protein coupled receptors

I am an undergraduate chemistry major with Ph. D aspirations. I also hold a lab assistantship with Dr. Juliane Fry, professor of environmental chemistry at Reed College.

Synthesis or organic molecules

Research in the field of computational chemistry, especially in-silico-drug design, docking, scoring and the evaluation of docking/scoring methods.

This project will be tool to demonstrate proposed reactants and products of enzyme catalyzed biotin biosynthetic pathways in bacteria.

Phytoremediation of organic pollutants in soil

QSAR

As a professor of pharmacology in school of pharmacy, teaching structure activity relationships of various drugs is very important. From this point, using functional chemical drawing tools is prerequisite for preparing textbooks and other teaching materials.

I would like to use ChemAxon in my teaching. My scientific interest is currently oriented to pharmaceutical chemistry, especially to design of protein kinase inhibitors.

Chemaxon packages are going to be used for a summer course in Bioinformatics according to the web site www.lbs.dcc.ufmg.br/cvbioinfo We think we are going to teach about the stardardizer, molconvert, pmapper and cxcalc, but we would like to have the oportunity to evaluate the whole set of programs.

Summer research in material permeability. Understanding spacial orientation of large molecules.

drug design and docking of new malaria inhibitors

Products from ChemAxon would be of great help to my special tuition on General and Advanced Chemistry for freshmen and pre-university students due to their wide ability. Also, studying in the field of chemical engineering, it would be great if ChemAxon product will be there for my future research and project.

I am trying to orgainze our in-house chemical libraries which are currently in the Excel format. I would like to use the JChem for Excel to help embed the chemical structure into the proper cell.

Tool is used to generate conformers of small organic molecules which are then optimised using ab initio methods to give a brief idea of the potential energy surface.

Research on solarcells and semiconductors. Future research will be based in Nanoscience.

I will be using the software to communicate with my peers and teachers.

I plan to use Marvin to draw structures for inclusion on quizzes and tests. I'm contemplating using it in a web based application to help students learn organic chemistry reactions.

peptides

wE ARE RECONSTRUCTION PATHAWAYS OF A MYCOBACTERIUM SO WE NEED TO INCLUDE SOME NEW PATHWAYS AND FOR THAT I NEED STRUCTURE OF SOME COMPOUNDS

Visualisation and property prediction for small molecules of interest in metabolomics experiments on parasitic protazoa.

Design and production of new polyamine analogues.

teaching chemistry and chemisrty research

Wanting to use Marvin Sketch to draw structures

graphical abstarct

use it to help study, as a chemistry major

Neuropeptide design

For practical use

Compiling SAR data

I am dealing with analytical biochemstry and pharmacokinetics of some small molecules. It will be useful to know and make people aware of the structural and chemistry basis of the same.

I found very useful pKa, logP, logD calculators to plan synthesis of functionalized cyclic carbonate monomers. I would like to plan syntheses based on theoretical values calculated with your software.

I'm a student in the Open University, studying biochemistry courses as part of the B.Sc. Computer Science and Life Science degree. I'm using MarvinDraw for homework, and later will use it for my seminar project.

For the first year or so, the software will be used privately by research lab access only. The software will be used in substructure searches of our toxicological database. Later this software will be publicly available for industrial and academic chemists to search toxic data of molecules and their substructures.

I wish to evaluate this software to draw chemical structures in 3D to show to students in lectures and publish if applicable.

My research focuses on the development of new lipid nanoparticles for cancer therapies. More specifically, I am looking at the influence of chemical structure on the in vivo stability of novel nanoparticles. However, I am in dire need of a software that can help me model small molecules rapdily so I can think about how the structure is set up.

For use in AP Chemistry course

I would like to using this methods for my research on ADMET and QSAR modelliing.

PhD Student working on rational drug design and chemoinformatics. Major use will be the calculation of chemical descriptors.

Because I want to calculate pKa

make an image

Use of Instant JChem and JChem for Excel for reading, processing and writing of SD files for uploading compounds into our database and the processing of vendor SD files for preparing libraries for virtual screening.

I am working on designing and synthesizing carbohydrate-based molecular probes for investigating cellular functions. I found ChemAxon high useful that calculates LogP-related values. These can only be accessed with expensive application softwares usually. I often use the values for designing new molecules. I already have published one paper on the Organic and Bioorganic Chemistry with proper citation of course, while evaluating the software. Now, I would like to use other functions such as calculation of conformation etc.

Research is done on organic materials usable for photovoltaic cells. Quantum chemistry calculations will be performed on a large number of potential molecules. This work is a collaboration with the "renewable energy materials using distributed computing" project by the Aspuru-Guzik group at Harvard.

I want to simulate pKA and visualize with marvin.

The computer aided drug designing and virtual screening approach for the Drug designing of the possible inhibitors for the REK2 protein for therapy of the A.D

We are a high throughput screening resource center. We work with other labs in the University as well as other colleges providing guidance, instruments, and compounds for screening in various projects. The center also conducts its on research on novel high throughput screening methods. This software is extremely helpful when large screens are run to organize data with structures/smiles in excel.

Upon receiving a personal "Academic Package application and license", I will explicitly as an individual, use this program to enable a "hands-on" learning approach, and better skills beyond what Texas A&M requires. Currently being an undergraduate in the General Studies Department seeking a transfer to Biochemistry or Chemistry Department, I am seeking all, and the best resources to help me accomplish a solid undergraduate level of knowledge. Having not declared a major is a setback when resource hunting is undertaken. Even-though research may be far away for a traditional undergraduate student, tours of laboratories (which have unpaid undergraduate compensation-free assistant positions) have already been conducted for summer credit hours. Chem Axon tools are impressive to say the least. Even though no laboratory-exploratory research is being conducted personally, basic research is on its way and a license would be greatly appreciated. If spreading the word about your programs and applications is in need, several recommendations can be made to the appropriate professionals at Texas A&M (concerning research and teaching). Thanks!

catalysts for polyethylene

I think it would be helpful in drawing the structures and also determine various parameters insilico.

Park Library is a university library that will use this service on the patron computers. The students will use this research to complete course work.

Phytoremediation of organic pollutants in soil

I am responsible for the advanced course on Chemical Risk Assessment, which is a component of the University's international master programme in ecotoxicology. The Software will be used for classes in which we model and evaluate bioconcentration factors in relation to different ambient pH values.

For academic uses in research

database screenings, QSAR related studies, handling huge amount of molecular structures data, molecular descriptors calculating, batch processing of molecular structures, visualization

Developing fluorescent labeling techniques for use in a peptidyltransferase assay. I'm going to build the ribosome of the bacterial progenitor using evolutionary synthetic biology. And I need a PTF assay for once I build it. My uses for MarvinSketch software are pretty basic- I just want to draw structures and get their molecular weight. Conceivably I might want to do some kind of fragmentation predictions, but it's unlikely.

I would like to evaluate your software, to see if it might be what I'm looking for.

My research is focused in the molecular modeling field, and in particular at this moment I need for a software able to predict the possible site of metabolism of a big set of compounds that show potent antimalarial activity. For this purpose your software Metabolizer could be a perfect tool for my research. After this first prediction on this set of compounds,I'll used your software in order to improve the metabolic stability for reducing the generation of dangerous metabolite. Best regards Simone

Database of ion channel blockers (Kv4.2, Cav1.2 etc), calculation of charge at given pH.

Evaluation of software tools for virtual drug screening on a supercomputer.

I need Marvin for my beginning doctoral thesis in drug design. The features and tools of Marvin would be very helpful. Fantastic program!

We intend to use the Marvin Sketch package to support our 'Integrated Chemistry' lab course (chem397/398/399), where our students learn a variety of synthetic methods in organic and inorganic chemistry and contemporary separation and characterization techniques. The students will utilize the ChemAxon software to draw and analyze chemical structures and reactions, and will use it to compile extensive laboratory reports.

We need access to the Chemaxon software for molecular modeling, compound property calculations for research and teaching activities. The Institute of Chemistry of Timisoara of the Romanian Academy is a public research institute of national interest, according to the romanian law no. 752/2001. The Institute of Chemistry of Timisoara of the Romanian Academy does not have any commercial activity and manages the funds received from the state through the Romanian Academy, according to the laws. The incomes realized by donations, contracts (financed budgetary or extra budgetary) for supplementary works in addition to those from research programs and, also, from other extra budgetary activities are autonomously administered, in accordance to the approval of the Administration and Scientific Council of the institute, in accordance to the legal disposals (see the web page of the Romanian Academy: http://www.acad.ro/acteNormative/pag_acteNormative.htm). For educational purpose, the Institute of Chemistry of Timisoara of the Romanian Academy is authorized by the Romanian Academy to organize doctoral (PhD degree) studies in chemistry, inclusively presentation of doctoral thesis for attribution of this title.

IN the newly established "MedChem" course in the master degree the students should learn how to: - generate virtual libraries by enumeration - store and manage (virtual and real) compounds in databases - calculate properties and mol. descriptors for those compounds - perform cluster-analysis - perform virtual screening (ligand- and structure-based) - analyse retrieved data by visualization tool (like Spotfire) - perform QSAR-analyses - establish new QSAR-models

The Laboratories for Chemical Biology Karolinska Institutet (LCBKI) aims to, through collaborative projects, assist academic researchers at Swedish Universities with development of chemical tools (small molecules) which can be utilized to specifically modulate biological processes relevant for disease. LCBKI offers expertise and instrumental assets within bioassay development and screen formatting, design and screening of compound libraries, iterative chemical optimization and medicinal chemistry, computational chemistry tools and modeling, in addition to physiochemical/pharmacokinetic analysis and profiling. LCBKI is a not-for-profit, academic organization, entirely financed by the Swedish Research Council (Vetenskapsrådet).

In both fields the aim is to try to understand better the importance of molecular properties to enable developing appropriate analytical methods.

To investigate and to teach drug allergy, Knowledge of structures of drugs and interactions with human serum albumin is very important. I think Jchem for excel would be very useful for make a drug structure database.

I would like to use your software to identify erroneous SMILES strings from a large list of SMILES . I am unsure whether this might work with your software, but I do not see an alternative right now. If you could let me know about possibilities, I would really appreciate it. I won't put any implementations if your software on any website, neither has there been any publication where your software was used.

I am synthesizing nickel phosphine complexes with aims toward CO2 reduction or H2 generation.

searching for novel anti-cancer molecules

I will use the tool for basic chemical structure and naming of molecules. My research is focused on developing a stable bio-inspired catalyst to oxidize water in a solar fuel cell.

Our main research interest is within the field of carbohydrate chemistry. Our intention is to use the software for pKa-calculations of some recently synthesised amino-linked carbohydrates.

doing research in chemical database

Biomolecular simulations and computational drug design

Introduction to pharmacology/medicinal chemistry.

Basic teaching of pKa, log P, etc. of pharmaceutical compounds. Software will be used for personal checking of these variables for several compounds, not for public teaching application.

Synthesis of new photosensitizers with potential use in antiviral and antibacterial therapy

The software is used to teach graduate students some of the principles and practices of cheminformatics.

I would like to use JChem Base to store standards information for LC/GC-MS and calculate chemical properties by other tools.

Use during research to generate structures for publication as well as to derive physicochemical properties for use in small-molecule drug design.

Use for convert structure to iupac name

The software will be use to research on pharmaceuticals on the environment.

I plan to use the software to calculate LogP values and pKa values for a wide range of organic compounds for teaching and research purposes.

Teaching implementation aims are to enable students to visualize, process, manipulate and problem-solve chemistry concepts including reactions, bonds, stereochemistry, and the major concepts included in a first year chemistry course. to provide methods for student access and input to online assessments, projects, tutoring modules, etc., and to develop an assessment tool to evaluate the change of success of student learning through use of Academic Package tools and the student modules derived therefrom.

Teaching: For the course Computer Aided Drug Design. To give idea about 2D QSAR methods etc to the Masters Level students Research: For research related to development for 2D QSAR equations for various drug classes

Drug design and molecular modelling researches

This is a project entitled "Open Source Drug Discovery". My aim is to find all the drug like molecules which have resemblance with already known inhibitors of tuberculosis.

I need to sketch, convert to 3D and do some correction and minimization to hundreds of ligands that I will use for molecular docking.

The general area of my scientific research is conformational and physico-chemical properties of molecules. The goal is to elucidate how the molecules behave in liquid and crystal phase. The main object of my study is isopropylbenzene (or cumene), 1,3-dithiane-1-oxide and 1,3-dithia-1-oxocyclohept-5-en.

I hope that i can use this software to demonstrate and visualize for example molecules (models) for the pupils.

Undergraduate and Postgraduate Students Projects

managing our library of compounds

QSAR of cytotoxic natural products mainly terpenes.

dcdsdc

protein structure modeling and structure based drug designing.

I want to calucuate most stable sturucture in strucutual relationship studies.

calculating molecular descriptors to explain activity of new medically relevant chemical compounds

implementation in a web-base interface for ecochemistry database. Use of Marvin for drawing structures (input and researches) and MarvinBeans for some calculator plugins.

Teaching and research in the area of food science and technology. The software is intended to be used to draw molecules and to predict reactivity, particularly when dealing with natural antioxidants. The software may also be used to estimate molecular absorbance.

I will be using ChemAcron software in Organic Chemistry courses of instruction and for undergraduate lab development

I’m using Marvin Beans for educational purposes in university, like visualization of molecules in 2D/3D. Furthermore I’m using it to create molecules for handouts, tests, etc.

Drawing chemical formulas, calculation masses and naming of chemical compounds.

Hello, we use data of catalysts which are stored on a database. A Java application was developed internally at the company and we want to integrate a module of search by chemical formulation. We therefore wish to use your software by integrating it into our local application. This computer application is dedicated to research and mass storage. To conclude, no external access is possible.

management compouds related information to find new chemical tools.

View and sketch molecules; Convert molecular structures; Calculate molecular properties

I will use this software to draw molecular structures and some schemes.

Calculating molecular parameters as logP, pKa an so on. Molecular modelling of structures

My research is focusing on the development and optimization of the inhibitor for the neglected disease, such as HCV, Malaria, etc. Knowing the character of the inhibitor is necessary to develop the potent inhibitor, so I need to use this software.

For updating wiki

I am a student of institute of chemistry ,chinese academic of sciences.I will use the software to draw molecular structures,caculate,and draw nucleic acid 3D structures,and so on.Thank you for your license.

For the moment I am only planning to use Molecular Descriptors program.

-Virtual Screening Ligand Based, Structure Based, Fragment Based in each case where they can be applied. - Docking - Molecular dynamics - Software Programming with Qt framework, c/c++ and python

Our goal is to use chemaxon as part of a package to use relational learning for drug discovery. We shall use the tool to generate molecular descriptors that will be used for learning.

My research aims at evaluating certain biomarkers for intake of whole grain wheat and rye. I focus on the metabolism and excretion of the biomarkers. I will use the software mainly to gain information on the characteristics of the biomarkers and their metabolites.

Being principally interested in the PKa calculation tool to adapt buffer pH in HPLC method developpement.

I would like to use the Chemaxon applications to study biochemistry and molecular biology over the next 3 semester. If it is useful to do so I may wish to use it with citations in my thesis or during a subsequent doctoral program. I learned of this program from my biochem instructor, Dr Robert Dixon, who is requiring its use for our class which starts Monday May 24, 2010.

We are working with proteins that control gene expression in the pathogen Pseudomonas aeruginosa. We would like to identify small moleculae inhibitors that repress the functions of these proteins and thus prevent infection. We are screening a 30,000 compound library and would like to use your software to visualize and organize our ligands

I am working on a project with deals with identifying a potential, novel drug against Plasmodium falciparum using chemically intelligent text mining. As a part of my project i have to create a virtual library of drugs. Thus I would be using ChemAxon JChem to build a database of non-redundant structures.

My research is to discover novel antiviral drugs using a high throughput screening. We screen variety of chemicals from small compound libraries. To manage the chemical information for drugging and lead selection, a good chemical database is essential. I will use the software provided from Chemaxon 1) to import chemical contexts into a database 2) analyze a key attribute relevant to efficacy and toxicity and 3) to search better chemical space to study SAR profile of the molecules. Because I am a virologist, I believe I will learn a lot by using the software.

We are trying to find out the low energy conformers of a few small molecule inhibitors, preparing them for computer modeling.

In a first moment i would like to try ChemAxon's software to set up our in-house database.

Marvin Sketch, reactor and JChem for cheminformatics research on organic reactions

The primary aim is to generate conformers of medium-sized organic molecules. Besides, I want to get myself familiar with Chemaxon products.

I am working on designing of potential inhibitors against tuberculosis. for calculating molecular properties i need this software

Marvin will be used to generate pKa values for compounds involved in metabolic reactions in order to more accurately analyze and predict the cellular metabolism of a species of bacteria.

I mostly plan to use ChemAxon conformer generation software to generate input files for more advanced computational chemistry studies.

I am setting up compound screening, data analysis at WashU. It may take some time to implement

Organic chemistry course

We are working on designing Pharmacophores for Artemisinin analogues. We want to use this package for Clustering and validating datasets.

Exploring properties of small amphiphilic molecules with purpose of assessing their potenial for interactions with the lipid bilayer

In silico studies on small molecules that bind to target enzymes of Trypanosoma cruzi, the causative agent of Chagas disease. Cheminformatic methods are thoroughly employed along with molecular docking through target and ligand based virtual screening.

Drawing and editing chemical structures for publication is scientific journals

Skin research

Currently I am involved in the filed of Molecular Modeling which includes QSAR, Pharmacophoring, Virtual Screening, Molecular docking etc..

I would like to use marvin in teaching students stereochemistry & how to draw 3d chemical structures & many other features that are available in your valiavble software & in the syllbus of our student year program

teaching basics in molecular modelling

learning how to find new protein inhibitors

Organic electronic materials research. Mainly working on development and synthesis of conjugated materials for organic field-effect transistor applications.

Maintenance of the Chemical Entities of Biological Interst (ChEBI) database http://www.ebi.ac.uk/chebi

I am student chemistry. I need license of NMR prediction for me learning (please). I`ve used yours products and it´s the better!!

we are doing chemcial biology which aimed to understand some basic biological mechanisms by using small molecule as probes.

A student learning Chemisty

We need this software for the visualization and analysis of small molecules that we have identified as possible lead compounds during screens for anti-cancer and anti-malarial compounds. We are particularly interested in the features that enable analysis of physico-chemical properties of the compounds. These analyses will enable us to evaluate the compounds in terms of their druggability. We will also utilize this software to teach postgraduate students the importance of analysing small molecules for their physico-chemical properties.

I am a student and I want to include chemical formulas and mechanism of chemical reactions in reports (practical work).

used with Reaxys in teaching labs. The lecturer involved will be Marcus Durrant Marcus.Durrant@Northumbria.ac.uk. I've spoken to Alex Allardyce who has kindly agreed we are OK to do this.

Using converting and sketching tools

I'm a student and want to use marvin sketch for my studies

I want to visualize 2D structure of molecules and peptide sequences, and annotate them with chemical name and I need a structure viewer that can opne sd files for the purpose

Simply to draw structures in 2D and 3D.

We are going to use the software of chemaxon as a basis for constructing the chemical inventory of our lab. This is a natural products laboratory possessing a large collection of naturally occurring compounds and their semisynthetic analogues. The chemical library will be used as a tool for ligand-based drug discovery efforts. It will be used either for searching for active druglike compounds on the basis of structural similarity with known actives or for developing QSAR models on the basis of descriptors calculated by the software.

Would like to use the Pipeline Pilot and Knime nodes for teaching purposes and method development in MSc Drug Discovery at the University of Edinburgh

Researches in the medicinal chemistry, molecular doking, cyclo- and bicyclobutane derivaties

We have a large HTS facility and over 300000 compounds we are looking for a way to manage and analyse data.

-drawing structures -charge determination -...

using biological structure as necessary teaching aids

Protein-ligand modeling, Data mining

pK estimation, conformer calculations, tautomer identification etc.

Teaching in a High School

To systematically evaluate molecules for use in organic photovoltaics, with the goal of computationally finding the most likely candidates for use in this field.

Iam organic chemistry teacher. Actually, Iam studing my posgrate in chemistry in the Universidad de Pamplona. I want to apply Mathematical Chemistry Concepts in my work (teaching in the Universidad Francisco de Paula Santander). I think that your software offer good tools for this. My intention is to create a research group for aplications of qspr.

Now I am working on a molecule DB.I want use Marvin to process data.

Research: those of us on our small faculty with research interests that encompass organic chemistry would use the software in the preparation of figures and schemes for grant applications, poster and PowerPoint-style presentations, and in published articles. For a small college our rates of production in all three areas are good. We find ourselves in no position to continue to pay the very high costs of a ChemDraw site license. In fact, this sum is far better directed toward actual research (given that for us the license would represent a significant portion of research spending). Teaching: all of our upper level classes that would benefit from access to quality drawing software would use ChemAxon in the preparation of figures and schemes for presentations and papers. In the introductory organic chemistry classes the naming engine would be deployed as a teaching tool wherever possible. Many of the other tools available would prove amenable to the construction of computer-based exercises -- the use of the conformational analysis and charge tools are two prime contenders -- and such materials would be developed over time and as our familiarity with the software grows.

Conducting high-throughput screen to identify small molecules that can enhance stress resistance at cellular level and may extend lifespan at organismal level (e.g.., in C. elegans).

We are generating our in-house in silico library of glycans for virtual screening for a certain class of receptors that we are studying.

Software is used at Obernai Summerschool of Chemoinformatics

The software will be used for teaching students with modern molecular modeling and chemoinformatics technics. It will be used as well in a research development of method to generate partial atomic charges well suited to empirical description of molecular electrostatics.

Project HappyChild provides many thousands of free worksheets teaching kids the basics of reading, spelling, addition, times tables etc. as well as offering an unparallelled range of dual-language worksheets. The "science" area is the final major new resource planned, and is being constructed 'organically' (through its programming) to enable scientific definitions to become inter-linked 'in all directions'. We hope to use Chemaxon software to provide graphic illustrations of atom-diagrams for elements, etc. (and perhaps more than that, but much depends on technical capability at this end). All resources at this site are free for use by children, parents and schools worldwide (we believe that high-quality educational resources should be accessible regardless of financial circumstance).

Research on subtrates of various transporters in the human intestine.

Ongoing evaluation for occasional use in computational chemistry courses, cheminformatics modules and projects.

We are using the fragment-based approach to develop novel inhibitors. The goal is to find small molecular fragments that bind to the target protein, then link them together using various methods to produce a molecule of higher affinity. I am interested in the molecular property prediction tools available in your software to guide fragment selections for further development.

For visualization of new imaging probes for MRI, fluorescence and nuclear.

We would like to use the software for organizing our DNA-encoded chemical libraries. These libraries are selected for binders to antigens of interest and the selected binder-DNA-conjugates are PCR-amplified and sequenced by HT-DNA sequencing. The results of these selections could also be organized with ChemAxon software. We would be grateful if a licence for our academic research could be granted and we would be happy to cite ChemAxon as our preferred chem. database software.

Chemoinformatics of inhibitors of enzymes with the goal of developing more potent inhibitors.

I'm studying the non-linear and linear optical properties of organic molecules. We're searching for molecules with high 3rd order non-linearities. We collaborate with an organic chemistry group that synthesizes the molecules for us. We are seeking an understanding of what makes some better then others using experimental and theoretical techniques. Besides making measurements with a DFWM (degenerate four wave mixing) setup, I'm doing computational chemistry calculations with GAMESS to make theoretical predictions. I think that Marvin Sketch will be helpful with visualization and creating .mol files for the molecules. I have not used Marvin Sketch yet for any published research.

High-throughput synthesis for drug discovery

To calculate molecular information (f.e. pKa) of lipids (f.e. SQDG)

Calculating properties of molecules used in research of photoactive polymer-dye systems, most notably the geometries and the dipole moments. Drawing models for presentation.

Assist students with understanding and visualizing chemistry at the organic and general chemistry level.

Virtual Screening of Databases both ligand- (pharmacophore) and structure based (docking) as well as Database generation and phys-chem. properties calculations.

The main purpose now is to Calculate peptides' hydrophobicity in order to predict their behaviors in HPLC.

This software will be used to teach undergraduate researchers basic cheminformatics for the synthesis of polymers and gels, and to understand the processes involved in their synthesis.

I want to generate Chemical names for some chemicals for easily recognized. I used some other softwares of CHemAxon. It is useful. Thanks

http://www.che.tohoku.ac.jp/~poly/Index_en.html

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I'm currently a postdoctoral researcher working on synthesis of sugar derivatives including the development of different methodologies in general organic transformations. I would require the academic licence for my personnel use in every day work, especially because Marvin is the best (and almost) unique software running under Linux OS.

My current teaching/research interests are on chemoinformatics and related fields (i.e., virtual screening protocols). Thus, next academic year we hope to start a chemoinformatics course with our last year degree students on Biochemistry & Molecular Biology and, in this sense, we are looking for a software suite that they can use both at the class and at home. Relative to my research, our small team has recently published a paper in PLoS ONE (Sala E, Guasch L, Iwaszkiewicz J, Mulero M, Salvadó M-J, et al. 2011 Identification of Human IKK-2 Inhibitors of Natural Origin (Part I): Modeling of the IKK-2 Kinase Domain, Virtual Screening and Activity Assays. PLoS ONE 6(2): e16903) were we have found lead-hopping candidates to inhibit the anti-inflammatory drug-target IKK-2. We are also interested in finding PPAR-gamma agonists of natural origin and papers describing interesting findings on this target will be submitted in the next weeks to reputated journals on the field of Medicinal Chemistry.

Drug companies spend millions developing screens for new drug candidates that yield few viable products. This is because the current criteria cannot accurately predict the effect of chemical modifications on existing compounds. Thermodynamic rules & computational-analysis provide a framework that can assess how changes in ligand-structure impact on binding-affinity. Development of a successful in silico screen has the potential to reduce Research & Development times; whilst potentially increasing the number of drugs successfully brought to market.

We will use theese tools for our research in chemical biology at Karolinska Institutet (WWW.cbcs.se).

Draw and analysis molecules for teaching and research.

1. Construction compounds and study their physical and chemical properties. 2. Title compounds by IUPAC. 3. Teaching students to use

I am going to find a drug for diabetus

Discovery of novel drug-like compounds with antifilarial activity. We will use the software for illustration and modeling purposes in lead discovery and optimization processes

New potentially drugs discovery

I plan to use this software to develop lecture material for my Life Science Chemistry, General Chemistry and Organic Chemistry courses as well as teach my student how to use this software to increase their interest and ability to understand chemistry.

Will be using this software for generating Biotransformation rules for the UM BBD database

I will use the software to look at the results of small molecule screens and for investigation of structure-activity relationships from dose-response experiments.

- identification of unknowns in complex environmental samples - effect-directed analysis

This tool is necessary for research on Plasmodium drug targets through computer aided drug discovery

I am interested in Metabolizer for the study of metabolites prediction.

Visualisation of Formulas

This program will be used to enumerate a virtual library of compounds to aid in the decision process of what compounds to synthesize as inhibitors of Phosphodiesterase-4.

I am a student of chemical biology at the university of california, berkeley and I aim to use this software to promote to aid in my studies.

stockage des molecules synthetisees

Sar ans qsar in biorganic chemistry

Our group is developing an OCR for chemical formula images. We would like to also make a search system for it. Therefore we would like to use your software.

Development and application of metabolic models. ChemAxon software will be used to view, analyze and manipulate metabolites.

I intend to use this software to integrate figures into personal notes. Furthermore it will prove to be a useful tool in leading study sessions.

Curation of metabolic compounds in Constraint based model of the whole metabolic network

Generally in support of basic research around pulmonary ailments. In Chemical management system ( Chemicalinventory.org ) for tracking of synthetic work, and purchased compounds. And as a tool set to enable compound selection and profiling, replacing Symex.

I work in the field of conducting polymers. My research is implemented on design of materials based on conducting polymers and improvement of their processability, development of new approaches for their application. In this terms Marvin calculation plug-Ins could be very useful and provide easy route to predict begaviour of different modification of polymers or oligomers, their interaction with solvents and each other, their solubility and structure.

Will be using Marvin to evaluate a new chemical

I am a student and will be using this software to aid me in my introductory organic chemistry course in viewing and naming compounds.

To get the electronic structure of physical ground state and excited state and try to contact with spectral information

pKa and logP prediction to check compounds selected from virtual screening campaign.

I'm currently building a genome-scale metabolic model for my model organism and require information about the ionization state of the various metabolites in the network. Hence, I'm looking to use the software package to determine such physico-chemical properties.

data mining for chemical compounds

Evaluating properties of new drug substances

My lab of students and postdocs synthesizes novel small molecule libraries for high-throughput screening. We would like to use JChem to generate approximately 2-5 SD files per year for submission to the Rockefeller University HTS Resource Center (Dr. J. Fraser Glickman). I hold academic faculty appointments in the following PhD programs at MSKCC and our affiliated institutions: http://www.mskcc.org/mskcc/html/11504.cfm Gerstner Sloan-Kettering Graduate Program in Cancer Biology Tri-Institutional Training Program in Chemical Biology Tri-Institutional MD-PhD Program Cornell Weill Medical College Pharmacology Graduate Program Cornell University Chemistry & Chemical Biology Graduate Program Rockefeller University Graduate Program

i am doing phd on medicinal chemistry i need chem axon for my reseach

organic synthesis of natural products

Heme Peroxidase Research Aims of the research is to determine the novel reaction mechanisms that can be performed by the powerful oxidative reactions for determining their potential applications in various fields. the use of Marvin apps will help in illustration of the various reaction mechanism and potential metabolites in the peroxidases reactivity.

We are about to build a knowledge base of bacterial metabolic pathways. When importing reactions from external sources, their substrates have to protonated to a common pH value, in order to avoid duplicates and to be able to identify the chemical entities in other DBs, e.g. ChEBI.

JChem and MarvinSketch will be used to support organic chemistry instruction, specifically temporary (2 years) local hosting of ACE Organic.

Determining pKa's, isoelectric points, and also major species at pH 7

Drawing of small molecules for docking studies

Computational drug design (anticancer drugs) studies including: combinatorial library building, molecular mechanics, ADME-Tox, docking, pharmacophores and 3D-QSAR.

I primarily work in the field of structural biology (research focused mainly on GPCRs, and Heamoproteins) and will be using Chem Axon mostly for designing chemicals and small molecules

We are looking for a chemical drawing program to implement in the lab for radiochemical structures (bioconjugate chemistry).

To use the various computational tool to teach students to assessment and behavior of chemicals in the environment.

Drug development

We want to use the software from chemaxon to deal with the SDF file.

Our interest is drug dscovery for parasitic and neuropsychiatric disorders. We design and synthesize new compounds in an effort to optimize leads obtained from plant secondary metabolites, for drug develpment. Our studies require the evaluation of ADME, pharmacophore design, isosteric replacements and QSAR.

I am a teacher and researcher at the Federal Rural University of Rio de Janeiro and working in the area of ??medicinal chemistry. I am interested in implementing a database of compounds (chemical library) including both synthetic and natural products chemistry groups of our building using the platform JChem. I think this may get easy the process of interdisciplinary among the research groups.

I will be using this calculator to calculate the LogP values for compounds in a medicinal chemistry project. Eventually this project will be published in a scientific journal.

Predication of pKa and charge of molecules in blood and intestine (different pHs)

Identification of pKa's on chemical structures

Dear Sir/madam, We are Bioinformatics Research Group. We use marvin sketch for educational purpose mainly for energy minimization.

Aims to understand more of the molecules needed for the study of organic chemistry.

The application will be used to prepare small molecules for docking experiments in which chemical libraries are used to estimate binding affinity to the protein.

Software will be used to design ligands and perform docking studies, with the aim of solving catalytic mechanisms of enzymes like lactonases and phosphotriesterases.

1)To make educational materials for my general chemistry classroom to explain the relationship between molecular structure and properties. 2)To introduce this software as useful tools for freshmen of my informational technology classroom.

I wil be using all the platform to show modelization to students and to construct lecture slides.

My main aim is to use the software for handling and filtering sdf files based on different added properties of the chemical structures, for posterior evaluation in in-silico evaluations.

I am only using this to convert IUPAC names to SMILES!

calcule molecule's logP

Hello, I have a diploma in laboratory technology and worked in antiviral research for five years (HIV-1 and HCV). I am updating to a degree in applied sciences to continue research in this field. I am asking for an academic license only while I am studying. If this product becomes a valuable tool during my studies, I will gladly pay for its use when working in research again. So far I have only used Marvin for a very short time, however it got me out of quite a bind that nobody could help me with. Please consider me for an academic license. Thank you. leigh

Teaching implementation aims: within the courses Medicinal Chemistry (B-404) and Rational Drug Design (IB-503). Research aims: within a research project submitted for funding by the Ministry of Science and Technological Development of the Republic of Serbia (New project cycle 2011-2014). Title of the project: Synthesis and biological testing of new mimics or derivatives of selected cytotoxic lactones, antitumor agent tiazofurin and natural naphthenic acids. Project leader: Velimir Popsavin. Ref. No. of application: 172006.

to study a relationship between physicochemical property and effects of drugs

Currently, I am working on building cyclic peptide libraries aiming to exploit their potential therapeutic usage. However, the astounding variability of the cyclic peptide structures (e.g., theoretically possible number of 5-mer cyclic peptide variants constituted with 20 natural amino acids is 1.6 million) suggests that the synthesis of all possible cyclic peptide structures is literally impossible. Therefore, I felt it is necessary to analyze the possible structural diversity and sample the most representative cyclic peptide compounds for further biological assays. Fortunately, I found your website, and your JKlustor included in ChemAxon package appears to fit my need.

Heterocyclic compounds

I would like to use ChemAxon products to support my teaching of organic and biochemistry

I would like to include the ChemAxon MarvinSketch and Calculator Plugin into our course: Computer and Internet in Chemical Education I (https://is.cuni.cz/eng/studium/predmety/index.php?do=predmet&kod=MC280P64).

research on potentiometrical sensors, supported by chemical structures, physicochemical parameters, ...

Study of novel molecular descriptors for sets of heterogenous molecules

Library enumeration molecular property prediction (pKA, logP, logD) Use of excel with chemistry software Compound naming Diversity analysis Reaction modelling

pka calculation

The software package will be used in the design and augmentation of novel antiviral inhibitors in the laboratory. Specifically, we are in the process of improving the properties of several lead HIV-1 and flaviviral compounds and the ability to easily distinguish pharmocophores from large groups of analogues (using the align functions) will be extremely helpful to myself and the students in the lab.

Undergraduate and Pharmacy School students rotate frequently through the lab to gain experience with various biochemical and pharmacological techniques. Our lab studies and characterizes ligand interactions on enzymes and receptors for drug discovery purposes. The software requested will be used both to train the students in understanding the mechanisms of ligand interaction as well as organizing the ligand library.

For the purposes of research into novel antibacterial agents, I require access to tools for prediction of physicochemical propoerties (e.g. cLogP, Pka, PSA etc.)

My research is about designing new drugs from Indonesian natural products. I will use ChemAxon programs for modelling molecular structure for docking studies of the natural products toward some target.

To see differences in pka and see if trends develop in current projects.

I am teaching physical and chemistry of polymers. I show the molecular structure of macromolecules.

Yeast Chemical Genomics - analysis of the chemical entities that inhibit the growth of yeast gene deletion mutants.

I will use it to calculate logP of the compound.

I intend to use the software for both teaching and research. I am involved in delivering Biochemistry of Medicinals I and II were I will use the software to display structures and screen drug databases as examples to students. I am also beginning a research project which proposes to screen large libraries of substrates for organic anion transporters. I intend to use the software to cluster large libraries into testable smaller clusters.

I use it for LC-MS applications. We have also students who use it.

We are using the Marvin applet with WileyPlus. However, I would like to expand our usage so that the students can generate electron density maps, calculate pKa values, and draw structure for assignments (lab and lecturers).

ok

This software will be used to evaluate compounds that have the potential to inhibit a certain protein target, with the hope of finding a lead compound for drug development.

This software is requested by our faculty member, and will be available for use by students in our windows computer labs.

Organic chemistry, Biochemistry and Physical chemistry course and degree thesis.

Organic chemistry

We are members of a new Faculty of Pharmaceutical Sciences, Usmanu Danfodio University Sokoto, Nigeria. We have recently introduced Bioinformatics in pharmacology and drug discovery as a new course for MSC and Ph.D. students. I have reviewed your software and believe it is most suitable for teaching the course and will be a great help in our collaborations with the Departments of Biochemistry and Chemistry. We have also initiated a multidisciplinary research group ( drug discovery-from basic science to the clinics) focusing on orphan diseases(usually and understandably not of high commercial interest to pharmaceutical companies) . Your software will be of immense help during lead optimization etc.

Synthesis Of Hydroxy Imidazolones for treatment of Alzheimer's disease. The software will be used for 2D QSAR studies

to study the QSAR aspects and to learn the jchem software

I am using this software in a study of designing novel cancer therapies using rational drug design. I am using it specifically to generate various conformers for docking analysis.

I will use the software to carry out a conformational search

working on QSAR and Docking analysis of some anti-HIV compounds.

drug desgin and build drug database

I wish to use Marvin to protonate compounds for use in metabolic modelling.

Teaching student structure, activity, and relationships of different chemical compounds

Jchem will be used to analyze the properties of screened compounds and communicate structures between me and my collaborator from the Center of Computational Science at UM. The immediate objective of the project is to identify small molecule inhibitors that can promote neurite growth in adult neurons. The long term goal is to develop compounds that can assist in axonal growth and regeneration following traumatic spinal cord injury, and thus improve motor and sensory function in paralyzed patients.

i will doig qsar of hydantoins as beta secretase for alzheimer

We have Aim to provide a good research opportunity for our students

I need JChem Standardizer for preparing several chemical data sets.

Analytical Chemistry - Chemical Solution - Chromatography Use for teaching and research

Chemical Modeling

We are investigating molybdenum cofactor biochemistry, biophysics and biosynthesis. This is a critical cofactor in a number of metabolic pathways and plays a critical role in bacterial metabolic diversity, geochemical cycles, and human disease. It has an organometallic structure that is often further complicated by nucleotide addition (it forms a dinucleotide with guanine, for example). Our interest is to use the varios chemaxon tools to illustrate and analyze cofactor structure for the purposes of generating publication quality figures and analyses. We also work on heme-containing proteins, which present similar opportunities for software use. All use of chemaxon software would be appropriately cited.

Discovery of Pyrrole-Indoline-2-ones as Aurora Kinase Inhibitors with a Different Inhibition Profile

Predict LogP for prototypical compounds.

It will be given later after exploring the software

We are screening compounds against targets to identify tool compounds that are active against targets we believe may be implemented in asthma. This is a small effort and is being funded by an NIH grant. The plan is to publish the results in scientific journals.

Creating large positional scanning peptoid libraries for drug discovery.

Use the software to draw figures for the publication of our paper.

As the teacher and director of curriculum for our school's Advanced Chemistry courses, a versatile organic chemistry modelling program has been essential to the success of my students. The demo version MarvinSketch software has provided valuable visual tools to enhance the understanding of my students, and it would be wonderful to be able to explore the full software. I have no doubt that it will continue to be tremendously beneficial to my students.

The research of mine is focused on interactions of biomolecules such as small globular proteins and short RNA fragments with polymers , I use molecular dynamics methods and software packages Gromacs , Amber

Researching a Year 12 Chemistry assignment

I would like to perform pKa calculations and also test the use of the Marvin Applet for a chemical database.

Will use for modeling homework problems from "Organic Chemistry" text (Carey & Giuliano, 8th ed.). No other use.

My research goal is to discover and characterize new virulence factors in pathogenic bacteria, particularly toxins belonging to the mono-ADP-ribosyltransferase family. I am using advanced data mining software and strategies for the structure-based in silico identification of putative virulence factors. The genes for these factors are being cloned and the corresponding proteins expressed in E. coli and purified. I am also characterizing the factors for enzymatic activity to help to elucidate their role in the pathogenic bacteria that produce them.

I want to use this program for my organic chemistry class.

The aim of research is analysis of quantitative structure-property relationships for dyes in order to develop a strategy for seeking and synthesis of dye structures of high technical properties. We are interested with such properties as hydrophobicity and redox properties, which are responsible for wash fastness of dyeings in textile industry, light fastness, resistance of dyes to oxidative and reductive treatments in dyeing technology and decoloration of effluents. Teaching course 'Application and Properties of dyes' describe problems of QSAR for all technical classes of dyes, including acid, direct, reactive, vat dyes and pigments of different chemical structure. Application of chemaxon products will support good understanding of properties of organic dyes and further application of this knowledge and software in industrial and research practice.

The tool will be used in a research project in the field of bioinformatics which deals with the relationship between protein and ligand.

I'm using esp. marvin sketch to prepare my classese and tests.

drawing molecular formula

I am writing the second edition of Absorption and Drug Development (Wiley), and would like to expand the chapter on pKas, by including some predicted pKa values from ChemAxon. Some time ago, Alex Alladuce suggested that it would be ok to apply for the 'academic license'. I hope that is still ok. Best wishes, Alex Avdeef

I want to convert 2D structures to 3D structures and calculate chemical descriptors.

The goals of my NIH funded research programs are to develop inhibitors of myeloperoxidase to inhibit vascular inflammation in atherosclerosis and in sickle cell disease.

Structure based drug design of anti-cancer agents.

Environmental partitioning to support biodegradation studies of micropollutants

Metal based drug, anticancer research

QSAR modeling

Basic research on Neurodegenerative Diseases

I want to use this application for explaining principles in QSAR during drug development, reactivity of functional groups and synthetic pathways in drug syntheses. On the other hand I will discuss with my students physico-chemical properties of drug substances as well as certain methods to analyze them for example by titration, spectroscopy, chromatography and so on. I will also teach basics in stereochemistry.

The aims are *The integration of organic chemistry, biology and medicinal sciences *Technology transfer from the University of Tokyo to the pharmaceutical industries For these purpose, we’d like to use ChemAxon software.

education for undergraduate students

To draw the chemicaL structures, calculate properties for the for teaching purpose.

Use software to help students draw organic structures and draw structures for use on tests and quizes.

My researches relate to the inorganic materials. Therefore, I would like to use Marvin to draw molecular structures.

for qsar study of anticancer agents

Structures, stability, isomerism

We are a biochemistry laboratory with close collaborations with organic chemists. We will be using the drawing mainly for our collaboration.

I'm a student at Haverford. We have student research lab courses I am taking then will be working with a faculty mentor over the summer to prepare for my thesis.

My laboratory takes a multi-disciplinary approach towards understanding malaria parasite proteins. We aim to highlight the principles that govern biological function of some key parasite proteins. Towards this end, we rely extensively on bioinformatics, biochemistry, cell biology, molecular biology, parasitology and protein crystallography. The current focus of research includes critical parasite processes like invasion of liver and red blood cells, nucleosome assembly, gametocytogenesis and cytoadherence. The laboratory has elucidated crystal structures of key proteins from the sporozoite, asexual and sexual parasite stages. and Drug Discovery for Malarial Parasite

new methods for environmental analysis

Drug disign, library generation, library filtering, structure preparation

thesys work (Evaluation of two in vitro test systems used for prediction of membrane transporter interactions)

I have studied about development of a biosensor using the interaction of chemical substance and molecular recognition materials. I use this software checking the chemical characterization.

Cell membranes contain three categories of lipids: Phospholipids, which are the majority of lipids, neutral lipids, such as cholesterol, and glycolipids, containing a sugar moiety. Biogenesis of mitochondria requires the assembly of proteins and lipids into the organelle. In the last years, several workgroups could identify the basic pathway of phospholipid synthesis in cells and their organelles (Voelker, 2004). In a fascinating study, genetic interactors of prohibitin in mitochondria were identified and it was shown that regulation of steady-state phospholipid levels depends on prohibitin Phb1/Phb2 and their genetic interactors of prohibitin, the GEP-genes, which regulate the composition of phospholipids in mitochondria (Osman et al., 2009). It was demonstrated that synthesis of PE in the absence of GEP1 is unaffected in radioactive labeling experiments, but pulse chase experiments showed a significantly decrease of newly synthesized phosphatidylethanolamine in cells lacking GEP1. The observed induced stability could have two different reasons; on the one hand phosphatidylethanolamine can be exported into another compartment or on the other hand degraded by mitochondrial phospholipases. In this bachelor thesis we decide to restrict our investigations on the degradation of phospholipids by mitochondrial phospholipases. The aim of thesis is a basic characterization of the identified mitochondrial phospholipases. The characterization comprises an examination of phenotypes associated with the loss/overexpression of these proteins on the cell growth and mitochondrial lipid levels. Also, aim of the study was to localize the respective proteins to intra-cellular compartments.

we are taking an medicinal chemistry class which requires the use of this software.

help students with homework

We are planing to use your softwares : - to build ligand coordinates in the view to use them for crystallographic analysis or molecular modeling experiments, - to determine protonation states of compounds, which will be used for molecular docking (bacterial targets such as b-lactamases). The corresponding coordinates might also be used for teaching molecular docking with free software (dock6, autodock or glamdock).

find descriptors for chemical compounds.

this package will be basically used for research purpose. we have synthesized some 15 compounds which are basically anti cancer in nature. as part of the in silico studies we need this package so that we would draw all the structures, run conformers and dock it against the target.

I am a natural product chemist utilizing this software to calculate the log P of charged compounds identified from cyanobacteria

I am in charge of the undergraduate biochemistry labs in the Chemistry Department at Sam Houston State University. I intend to use MarvinBeans to teach my student bioinformatics. Part of this instruction will be the use of MarvinSpace to visualize protein tertiary structures and conformational variations that occur during enzymatic reactions.

Medicinal chemistry - chemoinformatics

I teach undergraduate organic chemistry and would like to use Marvin Sketch as a resource for my teaching as well as provide a tool to my students to help them better understand the material.

Marvin will be used for scheme presentations, to perform basic calculations and to render graphics.

I would like to have the software available so that my students can draw and visualize molecules for assignments.

organic synthesis within the area "The Forest as a Resource"

Computational analysis, quantum mechanics, DFT base calculations, Organic Synthesis

Development of chromatographic methods for drugs, metabolites and endogenous substances. Software will be used for estimation of substances pKa for better estimation of starting chromatographic conditions for given substance.

We are planning to build a combinatorial library to use in collaborations with biology groups at Princeton University to screen against

For my PhD I would like to use JChem for a more automated build up of a database and to implement the known and unknown data faster in the database I am building up. JChem would be used to build up a database to search for target and non target compounds in environmental samples

I am a new graduate student instructor, and I plan to use this software for making figures and presentations for my classes. I am sure it can fulfill all such needs.

Using Marvin in undergraduate chemistry teaching at college level in the Netherlands.

I would like to include computational analysis into the undergraduate organic chemistry curriculum.

for teaching ug and pg students.

here we are working on QSAR predictions of enzyme inhibitors in order to prove usual lead compounds.however we are teaching bioinformatics and cheminformatics to students who are capable and responsible.

I? teacher chemical pre university classroom

We do peptide and small molecule synthesis. We believe that the determination calculations (pKa, geometry, etc) would be useful in our research. We focus heavily on noncovalent interactions and believe that this software would be ideal for use in our laboratory.

I am going to use this program as a structure drawing utility that will be accessible to my students freely for drawing structures and submitting assignments in my organic chemistry course. Several of my students are mac users and this program should allow them a functional drawing utility. Am I permitted to allow my class to use the program under my license on their computers, or must each of them get a license of their own?

I will be using the sketching software to draw out compounds so students can practice naming/drawing. I am a chemistry tutor and this program would be of great value when showing students different resonance forms and how they are derived.

Noble Foundation is a not-for-profit research institute in plant science. As part of our ongoing research, we are planning to build a plant metabolite database that will share some of our research data to community for free access. The PI of the project is Dr. Lloyd Sumner (http://www.noble.org/plantbio/sumner/) who is also the president of the American Metablomics Society. The web server is being developed by the Scientific Computing of the Foundation, lead by Dr. Ji He.

We want to search for structures by quety structure and specified search options for our search structure

I am presently a reseacher at the Faculty of Sciences-University of Porto. I want to use the software for QSAR,QSPR or QSRR studies. Notice that I am using the email of my present supervisor since I still have not one email here. Would you so kindly to give me the licenses. Please see my published paper ,or search them on the web1http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6WHR-4W1SRR2-5&_user=2460038&_coverDate=08%2F15%2F2009&_alid=1464704670&_rdoc=5&_fmt=high&_orig=search&_origin=search&_zone=rslt_list_item&_cdi=6857&_sort=r&_st=13&_docanchor=&view=c&_ct=68&_acct=C000057398&_version=1&_urlVersion=0&_userid=2460038&md5=e8997484948bb436862f1fe4eb9dfc43&searchtype=a

synthesis of macromolecules

I am researching electrochemistry and would like to use your drawing software to draw reaction pathways. That is the only implementation I need at the moment.

We would like to publish until end of the year our research results in Nature Biotechnology (high-impact factor scientific journal). By using ChemAxon software JChem4Excel we would like to present our library of compounds for the journal readers. If you have any questions please do not hesitate to contact me (vladimir.cmiljanovic@unibas.ch). Thank you. With many kind regards, Vladimir

I am using full featured open office suite and trying to get away from chemdraw. I would like to evaluate the utility this software provides. Currently, I extensively work with plant metabolites including some free radical and protein chemistry.

I work in an Organic Chemistry lab

I am a student at ASU studying organic chemistry. I find this program really helpful for drawing structures and plan to tell my classmates about this program.

Organic Chemistry. NMR

have to draw structures for QSAR of inhibitors.

I’m using Marvin Beans for study at TU Darmstadt, my course of studies is Biomolecular Engineering, like visualization of molecules in 2D/3D in class. Furthermore I’m using it to create molecules for handouts, tests, etc. while preparing for the next lessons.

I maintain a chemical inventory for a group of undergraduate and graduate students in the Chemistry Department at MIT. The chemicals in this inventory are used both in teaching laboratories and in academic research. I currently use "ChemTracker" from Stanford but we've had numerous access and stability issues. I'm interested in converting our database over to Instant JChem and seeing if it meets our needs as an inventory program.

Study and ease of learning.

Research into potential drugs for cancer, software to be used for collation and viewing of data and presenting data for evaluation. Teaching - MSc student and PhD, post Doc teaching

scientific research towards drug discovery

This is for university course , Organic chemistry 2. In order to solve the online assigments i'm obligated to get a license of which i don't have. I was redirected here to get it and told that i must sign up here to get it and so i am doing so.

I would like to calculate the charge of the chemical compounds in order to know their reactivity and also sometimes I need to know the pka values and so on

Protein design, targeting Protein interfaces, Scaffold Hopping

I am taking a class that requires the software

Electrophilic amination of sugars

Low-molecular computer modeling for inhibitors and drug design, search in compound databases, visualization molecules before and after docking.

I am a student in persuit of a carreer in field of medical sciences. I will be using the software for a better understanding of the material.

i intend to use this software for teaching basic chemistry and bioindustry based on natural products. This software will provide us with the capability to create database of natural products based on their origin.

The research we perform is focused on the structure-function analysis of blood coagulation proteins, as rationally designed by structural bioinformatics. To this end we perform protein modelling, protein docking, molecular dynamics simulations, small molecule docking and virtual ligand screens. We have a small group of users, postdocs and PhD students and regularly receive master students for internships.

calculation of molecular parameters for chemiometric studies onto molecular recognition systems with applications in analytical chemistry

Determining pKa's for drug diffusion through polymer membranes

I teach mainly organic chemsitry at the university. In addition, I am planning to offer a course in medicinal chemistry sometime in the 2011 - 2012 academic year. I will need a sketching program to prepare notes and exams for my courses, and if further functionality is available with the package, to augment my understanding of medicinal chemistry software capabilities in general.

well, I'd like to be able to finish my ACE Organic homework. I can't use the sterioisomer tool without this license key apparently.

create and modify chemical structures taken from pathway-tools (BioCyc)

Looking at the impact of pKa values on protein bindings especially for MMPs.

ChemAxon package will be used for the departmental teaching activities and drug discovery research projects in my lab.

synthesis new organic compounds with small carbon cycles

Small molecule drug discovery to identify new treatment for cancer.

The goal of the CMLD-BU is to explore and expand the diversity of small-molecule libraries by creating general, useful protocols for stereocontrolled synthesis.

We are using Marvin products in the molecular design of safer chemicals. This involves prediction of biologically-relevant properties as well as structure databases and statistical manipulation of toxicity and property data.

Teaching of organic chemistry - seminars and practical class. - creation of schemes with explanation of reaction mechanisms - nomenclature - basics of spectral methods My research is regarding to synthesis of aminoacids derivatives as potential ligands for coordination compounds synthesis.

Organic Chemistry Class will use this as a homework tool to better understand the fundamentals of Organic Chemistry.

Search and administration for chemical compounds

Use the software to edit some chemical structures for the further study, also will help to look at some clusters of compound library, manage compound information downloaded from pubchem

To draw and calculate the structures.

Hello, I want to use the software for preparing the chemistry lessons and pupils should use it for theire homework.

As a student, i plan to use this software to the best of its ability to answer everyday chemistry questions. Also, i want to teach my peers about chemistry concepts and use this software as a way to expand my knowledge.

Use in organic chemistry class

Preparation of biocompatible polymers and nanogels and exploration of their biomedical applications

The group has both basic and translational research interests, focusing principally on understanding the structure and function of IgE and its interaction with the receptor FceR1. We are taking a variety of approaches to determine if it is possible to develop small-molecule IgE inhibitors which in principle should be capable of preventing degranulation of mast cells. A complementary approach is to target the IgE/CD23 interaction with the aim of controlling IgE expression levels. Further basic characterisation of these proteins is required before rational drug-discovery can begin.

I am investigating relations between molecular structures and bio-activity using statistical learning approaches. Chem - Axon is usefull to visualise, filter and generate descriptors in this background.

Investigation of in vivo behavior of newly identified molecules is of prime importance to determine which compound should be selected for further optimization as well as to know which property(ies) of the molecule requires improvement. Following screening campaigns carried out in France, we realized that academic laboratories did not have easy access to specialized academic laboratories or platforms dedicated to early ADME (absorption, distribution, metabolism, excretion) and toxicity determinations in an integrated process. Knowledge of physicochemical properties of the bioactive compounds, as well as their metabolic stability and pharmacokinetic characteristics are key elements to help medicinal chemists to optimize molecules. Our platform (TechMedILL) is involved in collaborative participation to research project, determinations of physicochemical properties of molecules (development of analytical methods, determination of solubility, ionization, partition coefficients, binding to plasma proteins ….) as well as metabolic stability, cytochrome P450 sensitivity or inhibition, cellular toxicity of compounds or of their metabolites, distribution in tissues, pharmacokinetic measurements.

I am a theoretical chemist, working on electronic structure of metal complexes and their catalytic reactions. I am interested in analysis structural, electronic and reactivity data of the results of calculation and compare them with experimental result of combinatorial catalytic studies. I am totally new on this field, so I am still in the learning phase.

Studies in Chemoinformatics, QSAR/QSPR. Building structure/property and structure/activity models for prediction of physico-chemical and other properties of organic compounds. We are plaining to use Chemaxon software for teaching chemoinformatics for students.

using in subject pharmaceutical chemistry

Used to draw structures in organic chemistry for reports. Plan on using progams during 2011/2012 academic years.

We're studying interactions between the ribosome and small ligands (antibiotics) by using X-ray crystallography.

I'm a student

I'm using Marvin Sketch for educational purposes at university. I'm using it to create molecules handouts, tests and presentations.

The basics of organic chemistry are taught to first year and second year students at our college. The greatest difficulty our stedents face in these courses is the understanding of stereochemistry for which this package may greatly help.

Synthetic Organic and Environmental Chemistry

Fragment-based ligand discovery and organization of the fragment library, modification and similarity searches

Drug discovery efforts for pulmonary disease

Using it to help with my Organic Chemistry homework.

pka simulation

Organic fluorescent sensors, pharmacology activity, photochromic properties

Learning organic chemistry and for research in the near future

I am taking a masters in analytical chemistry and need this tool for my studies in chemo-informatics

I am working in a lab where we are developing mast cell stabilising compounds. I wish to use this software to determine the logP, clogP, hydrogen bond doners and acceptors and pKa, so i can evaluate these compounds for their lipophilicity and try to determine their pharmacologic properties.

1st ... teaching undergraduate student for using chemaxon, and get familiar with chmeistry reseach field. 2nd .. a research projects in organic synthesis .

Studies in synthetic organic chemistry Mainly concerning cellulose degradation

The use of chemaxon for NMR, IR pediction for students

I'm a student and apparently I need this license just to draw stereoisomers for ACE Organic

I’m using Marvin Beans for educational purposes in school, like visualization of molecules in 2D/3D in class. Furthermore I’m using it to create molecules for handouts, tests, etc. while preparing for the next lessons

Current research involves developing an adjustment for the Weiner index to better determine chemical properties. I plan to model various types of organic compounds and without a strong and deep knowledge of organic chemistry, I feel that MarvinSketch would be a useful and appropriate tool to aid my research.

Connection of PC and cholesterol.

Magnetism and nanostructural materials

Evaluation of use in undergraduate non lab based projects. Constructing models to helop students understand geometry and stereochemistry.

Research involves studying the binding of steroids to receptors and enzymes. Students and research staff will use Marvin to make steroid models and to investigate steroid synthesis pathways.

I will use this software to teach my friend especially my juniors, so they can understand and know how to use computational chemistry.

medicinal chemistry

I am a MSc student and I need this license for this suite for my pharmaceutical design exam.

To teach the structure of lipids.

for research in chemoinformatics

To find common chemical structures, based on our original network analysis.

We want to use it for the moment only for fundamental research activities : we develop new approaches for protein function prediction and classification of protein superfamilies using structural and phylogenetics information, and as part of this project, my lab is contributing by providing some input from chemogenomics. Products of our short and middle term researches should be only publication in scientific reviews.

I T.A for a chem lab and I would like to use this program in my presentations.

I basically do research on Discovery and development of cellular probes and therapeutic agents targeting protein-protein interactions combinatorial chemistry; and chemical libraries for in vitro and cell-based screening. I also use virtual screening studies to design ligands for targeting some for the challenging drug targets and will require your software.

Structural design of bioactive substances for agricultural use.

We are looking at designing a virtual library against a viral fusion protein. We have now selected a number of potential potential molecules but are yet to discirminate against molecular weight, ClogP, .... In order to make decisions as to which molecule should be taken forward, we want a good estimate of the ClogP values. We also want the data to be presented in easy-to-understand/read tables to make the decision making process easier.

I would like to apply the ChemAxon to be our cheminformatics tool.

I need this software package to help develop reaction methodologies.

We have used the MarvinSketch program for theoretical pKa calculations of our peptide nanofibers.

I am an undergraduate student at Oxford University studying a course in Biochemistry. The software is a very useful tool in my work, and the full license would greatly enhance my work on the course, especially in the Organic Chemistry part of the course. I will use the software for learning purposes only.

I would like to evaluate the software for quickly generating simple organic chemical structure diagrams for teaching lecture and laboratory purposes to high school students.

I'm hoping to use the software to calculate pKa values for chemical entities from their InChi strings. This will then be used in metabolic modelling.

I am working in the area of graph clustering. More specifically, I need the ChemAxon software to cluster a dataset of chemical compounds based on different aspects (e.g. structural similarity).

Working with collaborators in a high throughput screening core setting. We use JChem tools in HTS initial hit triage to idenitify false negatives in screening library (basded on similarity) and to search available databases (eMolecules and ZINC) for additional similar compounds to purchase for testing. Compounds are then clustered using Wards. HTS class includes exercise in searching and clustering for triage using JChem tools.

Como docente en quimica general e inorganica resulta de mi interes los soft. para dibujo de sust.qcas,propiedades fisico qcas.y equilibrio qco.Tambien trabajamos con cinetica basica

I'm a a PhD student in Chemistry at Universidade Federal de Minas Gerais, Brazil. My scientific interests involve Medicinal Inorganic Chemistry and Coordination Chemistry. My experiences are based on design and synthesis of bioactive organic molecules and their metal complexes, and evaluation of antimicrobial activities. I would like to use the marvin software as a tool to calculate descriptors for further Structure-Activity relationship (SAR) studies.

Polypeptides, simple organic compounds and dyes.

I will use the software to get chemical structure conformation.

teaching physical chemistry and Computational Chemistry

use in a facility for screening small molequles and RNAi in cell lines

docking

Hi, I currently study biochemistry at the "Technische Universität München".I would like to use the software to draw structures of molecules for presentations i have to give, for homeworks and other works i have to prepare. Furthermore the software would be a great help for scientific papers such as the Bachelor and Master Thesis, which i have to make up during the 6th and 10th semester. The software would support me in the lectures "Software and Database", as i want to learn to work with such software. So this package would provide me a better understanding of lecures, a chance to improve papers massivly and better chances for an industrial placement as sofware knowlage is welcome. The Acardemic Package would be a huge enrichment for my studies. A confirmation of matriculation will be provided if wished! Kind regards, Tobias Schirmer

Discover function of non traditional plant growth regulatory substances.

Drug development and lead compounds optimization with emphasis on crossing the blood-brain barrier.

The software will be used mainly for calculating the pi charges of molecules. Our laboratory is working on the prediction of the bioactivity of small molecules.

My main area of research is data mining / machine learning. I am returning to work on prediction of various endpoints for small organic compounds -- something I was involved with 10 years ago before moving to New Zealand. Your software has been highly recommended to me.

I am primarily interested in using Marvin for: a. 3D Model building b. Name-to-structure facilities in the context of crystal structure determination.

Drawing chemical structures with further evaluation of thier properties (pKa, MW, Molecular formula etc.). The software will be used for research.

My research is the development of functional fluorescent probe for cell imaging. I would like to use this software to search the candidate compounds.

I will use MarvinSketch for the prediction of the physicochemical properties, like pKa, logP & logD, of new scaffolds in drug discovery screening ...

I work in Organic chemistry and regularly use chemdraw. I am looking for an alternate software to use. the software could help me in preparing my presentations, publications, 3d viewing. it will also help me in my teaching efforts, to help students appreciate chemistry better. My research is heavily dependent on synthesis so your package is ideal for me.

For help with organic chemistry. Will be using this to help understand the course material, do homework, study for tests, etc.

I'm screening fluorescence probes. I need to predict the pKa and other physical chemical properties to give us a guideline of how to purify them and the correct pH to measure the fluorescence.

My interest is medicinal chemistry and I am in charge of the new Bachelor of Medicinal Chemistry degree. My research involves the synthesis of biologically active natural products and related analogs. I am interested in the generation of natural product-inspired chemical libraries.

Currently working on a senior project synthesizing a pheromone. Software will be used to draw structures of reagents and intermediates.

drawing and visualization of molecular structures for reports, presentation etc.

Our research field comes to identify the most suitable secondary metabolites (naphthoquinonic and flavylium derivatives) for chemosynthesis of new therapeuticals, aimed to be the active substance for new immunotoxins used in targeted cancer therapy or targeted antimicrobial therapy.

I would like to create a DCI version for ChemAxon.

We would like to recommend this software to our students as a way of introducing them to easy-to-use chemistry drawing software. We are particularly interested in Mac compatible software.

Prospective virtual screening of large chemical libraries for PRL-3 inhibitors combining ligand-based and structure-based techniques

I am involved in Pharmaceutics in novel drug delivery sytem of anticancerous drug. My student Nitin works involved the pharmacophore design gainst Alzheimer disease.

to include computational studies as sound evidence for experimental results obtained. Marvinbean is neccessary for ligand preparation and etc

Natural products research. Drawing molecules. Additionally I teach Organich chemistry to undergraduates

For calculating properties of compounds such as CLogD, pKa, PSA, MSA for synthesised derivaties of a natural product to determine their 'drug-likeness'.

I plan on using Marvin Sketch to generate small molecules for undertaking docking studies using the lectin calreticulin.

Reactor will be used to perform in silico reactions from various libraries of various starting materials to aid the chemistry of the research into small molecule inhibitors of phosphodiesterase 4.

I am teaching bioinformatics and molecular modelling. I am trying to enlarge my view about possible software, which can students use with ease.

I plan to use the tools to enhance lab reports.

We are working in medicinal chemistry and phytochemicals for isolating lead molecules against cancer, diabetes, antimicrobials and pesticides. Regarding these research we are in need of cheminformatics tools. So we request you to provide the software for our research work.

Our research group are interested to explore the ChemAxon software to provide us inputs too ab initio calculations. The first impression of the evaluation was excellent, and it showed that very capabilities that might help us.

for QSAR activity study

We are working in the field of molecular spectroscopy, thus the molecular form studied is of high importance. Therefore, we use often the protonation tool of MarvinSketch.

feature based similarity search

Research focus: Design of SPECT ligands for 5-HT4 receptors and other receptors. Software uses: Multiple molecule flexible alignment for pharmacophore study Molecule visualisation, snapshots...

I am currently involved in the research of percyclic reactions using reactive aryne intermediates. My use of ChemAxon software would include general structure drawing, as well as use of other advanced functions (such as NMR, pKa, and charge prediction).

molecular modelisation drug design metabolites exploration

I will use your software for identifying small molecule compounds which inhibit IL-1 beta mediated destruction of islets of the Langerhans. It is of value to me to be able to calculate chemical properties like logP, pKa, logD and so on. Thanks!

The aim is to make a database of compounds produced in the school of Chemistry. Thus we have an electronic record of the schools output.

I am going to identify the metabolic pathway of a new medicine in rats. Therefore, the software is very important and useful for me to analyze the MS fragments and predict the possible metabolites.

learning

TDR is the WHO Special Programme for Research and Training in Tropical Diseases established since 1975. This is a global programme of scientific collaboration that helps coordinate, support and influence global efforts to combat a portfolio of major diseases of the poor and disadvantaged. Our goal is to have the priority setting, research and development led and managed by scientific leaders in the countries where the diseases and problems occur. We have identified a specific set of research goals designed to meet the needs of people in these countries. The Innovation and Dicovery in DEC group has for objective to: 1 Support research programs on the most neglected diseases (namely helminths) with the aim to facilitate and support the discovery of new drug leads for infectious tropical diseases through networks and partnerships by playing the role of project coordinator 2 Reinforce the south-south collaborations by developing regional network. The most recent example is the African Network for Drugs and Diagnostics Innovation (ANDI) that was launched in 2008 to promote and sustain African-led product R&D innovation through the discovery, development and delivery of affordable new tools, including those based on traditional medicines

I am performing HTS data analysis from biochemical and cell-based screens performed at the MPI in Dortmund

We are looking for a versatile tool that is able to manage databases of molecule and that provides good chemical descriptors.

I will be using the program for my Organic Chemistry presentations and Projects. Using this program to show reaction and mechanisms during synthesis of different chemical compounds.

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Identification and characterization of new therapeutic targets by Nuclear Magnetic Resonance and Molecular Modeling

I am a student of organic chemistry and biochemistry. I intend to use the software mainly for sketching small molecules and perhaps viewing .PDB files. I have not yet been accepted into a research group and thus cannot expand on how I would use your software for research.

Chemiometrics and chemioinformatics

To show students some aspects of the structure of molecules

The software will be used for writing my diploma thesis in environmental chemistry. This includes the usage of structure-drawing programs and also the handling of substance-databases, as well as calculating logKOW values and other things. The aim is the detection and quantification of micropollutants in surface water, related to toxicologial values.

phenothiazines

correlation between physicochemical properties and formulation

In Organic chemistry and Medicinal chemistry, we need to calculate cLogP, pka and clogS

The software will be used to create pictures of various surfactants that I use in research. These pictures will be included in my dissertation.

I will be using Marvin to to help me in my final year project, as I am in need of molecular descriptor to construct QSAR model for anion receptors.

Structural studies of ligand binding to several families of proteins, including enzymes and ribosome. Drawing of various ligands for experimental design, publication.

My interest is to develop robust, significant, and validated QSAR models with defined applicability domains to assess the potential risk of EDCs. Using these models, we will be able to prioritize EDCs in the environment in terms of their putative endocrine-disrupting activity, estrogen-simulating activity, and other integrated biological effect endpoints. I'd like to use ChemAxon to facilitate the management of large chemicals dateset.

Draw the chemistry in ppt and show as slid show

I want to write a computer on the chemical and Thesis

Want to write a paper chemistry

In-silico screening of chemical which inhibit influenza viral proteins interactions

The site is established recently so it is in progress

I would like to use the products to draw chemical structures for use in publications and presentations.

The softwares will be used to teach the students in a more applied and practical way, this also help in research activities.

The software will be used to calculate the pKa, charge and such other properties of compounds being used for the research

Research in the field of asymmetric metallocomplex and organocatalysis. Teaching in stereochemistry.

Structure based drug designing

To teach about the parameters of Drug design to the remaining members of the department

For finding log p and metabolism of different derivatives and metabolism, reaction

For teaching the students how to use the chemical structure drawing software. We are particularly interested in the chemical structure drawing program (MarwinSketch). The students will use this to generate structures to include in their lab reports. Also laboratory practicals using the software for the calculation of properties of the molecules will be implemented after testing the software. The software may be installed in atleast 50 computers located in the department computational laboratory.

I´m student on the LMU. At the moment I need to learn chemie.

I will use this software to study organic chemistry and analytical chemistry. I believe that it will make it easy to write structural formulas and to analyze them.

It is conducting a study to determine the potential activity on androgen receptor, either agonist or antagonist, of compounds in lichens using the method of molecular alignment with agonists (T Y DHT), antagonist (flutamide and acetate cyproterone), and drugs used in benign prostatic hyperplasia or prostate cancer. This will reveal potential therapeutic compounds and justify the in vivo studies of lichenes. For the development of research began with the construction of the molecules in two dimensions, then, for each molecule energy minimization is performed in order to be the configuration most probable, these structures are grouped in pairs and is made the molecules overlap each other in a three-dimensional space. These preliminary results will be useful for future computational docking studies. This is an area of great innovation in Colombia, where the computational studies are poorly known but it is indispensable to initiate such investigations. We do not have the resources to pay the license of a program, and among the various free options available, we believe that ChemAxon is the best.

Help with exam preparations.

pKa determination of small molecules

I will be studying organic chemistry at the undergraduate level.

We intend to use the software in research of potential NME form the biobharmaceutical point of view, e.g. experimental and predicted solubility and permeability, molecular descriptors and their role in selection accurated candidates with acceptal / optimized biopharmaceutical characteristics. We have a database of in-vivo data on humans and solubilitiy , partitioning data in physiologically simulated fluids for several drugs. The student / PhD student are working in the abouve defined field and the teaching activity address the same issues.

I would like to investigate different ways to support our undergraduate laboratory classes with improved access to structural data. In particular, the ability to explore/compare substructures, create local databases, and share chemical data are primary interests. Development concerns revolve around reliability, accuracy, convenience, and user friendliness for novices.

organic synthesis

I teach chemistry at a Danish "gymnasium" (some where between high school and college, grade 11 -13). At the moment we're using another program to draw molecules and show reactions, but that program is Windows only (Linux using wine), and it has no way of publishing interactive content on the web. Since we're trying to be as platform agnostic as possible, and since I'd like to use interactive course materials (and let students create their own), your Marvin package seemed like an obvious choice. Kind regards, Michael

The Central Drug Research Institute is a premier R&D institute of India. Several students are enrolled for their Ph.d. degree in our different departments of science discipline. We guide them through interactive learning and practical assignments. We would like to use your software for research and development.

Creating organic molecules for demonstration, exercise and evaluation purposes.

I have worked with biomaterials, aiming to understand the role of surface on success of implants. This software has been very important for draw of structures, to find features physics chemistry of molecules, such as: pKas, majority species in specific pH values. Then, I have used this software to facilitate my tasks in biomaterials research. Thus, I am very grateful the developers this software.

We are installing the ACE Organics to pilot.

The MarvinSketch software will be used on a daily basis for drawing/analyzing structures encountered during lessons and assignments.

teach medicinal chemistry and uses of cheminformatics and manage compound generation

metabolic network

We are working in Molecular Modeling and Drug Designing. We have isolated the chemical compounds from different plants. So, we are in need to draw the chemical structures for these compounds and analyze their chemical properties. Hence, if you provide this tools it would be much helpful for our research work.

The software will be used to calculate molecular chemical physical properties in order to better address drug discovery research efforts. Students of the Faculty of Pharmacy will also be involved as the software will be used as a didactic tool in medicinal chemistry teaching.

Use of the software for the determination of physical compound characteristics

I plan to use the software for further analysis of positive hits obtained in a chemical genetics screen with the model plant Arabidopsis thaliana.

Developing QSAR models of transporter inhibition

creation and management of databases which will be used for subsequent QSAR analysis / virtual screening / docking etc; structure curation with available tools; drawing of structures; searching of certain fragments in molecules

The Software ist needed to teach students in a heterogenic network with the use of Linux, Windows and Mac systems with a common tool. In the research the software is needed because capabilities in electronic storage and searching structures

I am studying human metabolism, using computational methods. I need this software to analyze chemical structures of metabolites. This has help me gain insight into various biochemical pathways and there by the associated physiological functions of the core metabolic processes occurring in man.

radiopharmaceutical for diagnotic aims

Compound curation and characterization of a 28000-member academic drug discovery library, clustering to provide subsets of compounds for HTS screenings.

The software will be used to organize molecules in excel sheet. Direct Import of molecules from database to excel will be in handy to compare different parameters.

I am a new user who is simply looking for an alternative environment for chemical drawing and visualization for communication with colleagues and use in publications.

Primarily will be used for research as a linux-friendly, and generally more useful, alternative to our institution's CambridgeSoft site license. Plan on using it to prepare lecture material for lab courses and discussion sections. 2D and 3D structure, logP prediction, and molecular properties will be used in a medicinal biochemistry and possibly organic chemistry setting.

I am currently tutoring students in Organic Chemistry and have found that students who use the program greatly benefit and even score higher on exams.

To evaluate the biological activity of dendrimers

Will be using the software to provide a better understanding of chemical structures to lab students.

Teaching biodegradation of polycylic aromatic hydrocarbons, gene regulation.

Writing presentation lectures for the student which explains chemical reactions behaviours according to the physical and chemical properties of the reactants and the physical and chemical properties of the product; including their IR, VIS., UV, NMR and mass spectra.

in qsar of antitubercular drug

We established a bitter molecule database. we want to use Marvin viewer for structure visualization . the database is non commercial and non profitable. and it is aim is to gather all the known bitter molecules for the academic community use. a link to the database will be available soon (we hope next month). I can send screen shots of the web site.

I teach agricultural toxicology course to postgraduate students and I need your tools to illustrate the structure of pesticides to my students.

Possible use to assist with higher level students and teaching/technical staff.

drug screening and metabolomic profiling of anti-tuberculous compounds.

During my post-doctoral training in the last three years at Harvard Medical School, I was working on the hit-to-lead optimization of 4EGI-1, a small molecule that inhibits translation initiation by disrupting the interaction of eIF4E with eIF4G. 4EGI-1 inhibits cap-dependent translation but not cap–independent translation and displays anti-cancer activity in vitro and in vivo. At the cellular level, by disrupting the eIF4E/eIF4G complex, 4EGI-1 reprograms gene expression at the level of translation initiation. This mode of action is reminiscent of the inhibition of translation initiation by eIF4E binding proteins (4EBP) which compete with eIF4G for binging to eIF4E and displays tumor-supperessor activity. In our lab a high-throughput screening assay for the identification small molecule inhibitors of eIF4E/eIF4G interaction has been developed to pharmacologically mimic 4E-BP’s function.

i,m a researcher at Medicinal Chemistry at Shanghai Institute of Materia Medica Chinese Academy of Sciences. During my study and research as a PHD candidate, i,am willing to use a powerful tools to predict the properties of many compounds, such as PKa, logD, conformation, metabolizers... i,ve found your software a very smart and convenient one to use. So i want to apply an Academic Package license. Many thanks to you.

The research is about the bioavailability of environmental pollutants. We use numberous model compounds and i would like use Marvin to calculate Pkas and log P-s to help develop sampling and instrumental analytical methods.

I need chemical tools working on linux platform for my laboratory. expecially molecular draw compatible with all computers and all OS.

I teach chemistry to high school students and it is difficult to draw chemical structures electronically on the Mac.

My aim is to use this software to better understand organic chemistry.

Development of QSAR model for organic micropollutant removal during water treatment processes

I intend to use this tool for the identification of lead molecules for the inhibition of protein aggregation in vitro

I will need the software to draw structures to use in my doctoral scription and in my publications. As a teacher I will need the software to use in the slides in basic chemistry exercises.

It will be evaluated first, i can't say for what, because i'm only the system administrator. The Only Thing i know, we are interested in the Molecule Name to Molfile function.

The research interests of my group focus on supramolecular self-organization processes in new functional materials. Our main field is the synthesis and characterization of thermotropic and lyotropic liquid crystals, surfactants and molecular sensors or switches. These topics are part of the rapidly developing research field "soft matter". Since numerous macroscopic properties of such supramolecular materials are subtly dependent on the intermolecular interactions they are particularly suitable for studies on this topic. Possible employments of such new materials are improved optical devices, data storages or analytical detection applications. The understanding of the underlying driving forces and of the (self-)organization principles on the molecular level is important for e.g. applications in nano technology or in molecular biological processes. Beyond the conventional analytical methods usually applied in Organic Chemistry we make use of Polarization Microscopy, Differential Scanning Calorymetry (DSC) and diffusion-ordered NMR spectroscopy (DOSY) to characterize the supramolecular and thermodynamical behaviour of our new materials or compositions. More sophisticated and specialized measurements and applications of our materials are performed in the research groups of our cooperation partners. Along our synthetic and physico-chemical work we largely employ computer simulations, e.g. density functional theory calculations or molecular dynamic studies, to investigate, understand and to predict the behaviour of molecules or molecular ensembles. In both fields, the experimental and computational chemistry, I teach courses for students at all levels (bachelor, master, PhD and PostDoc). If I can implement your software I can only tell after working with it. I am very keen to see the possibilities and use cases which your software package might open to my teaching and research interests - thus, I hope my application will be acepted.

Wanting to calculate logP using different methologies to be used in research and teaching.

our research group investigates the potentiometric response of organic moleclues on polymeric membrane electrode. the charges and lipophilicity of analytes are very important for us to elucidate the response mechanism and compare the responses of molecules with different structures. so the knowledge of pka and logP help us much. we fing that sofware here is powerful(although it seems that pka of radical can not be predicted). we will cite the predicted pka and logP values in our publications.

For the preliminary Physicochemical Properties assessment of the compounds

structural characterization by tandem mass spectrometry, molecular database

i am working in computer aided drug designing, we are concentrated in hepatotoxicity,nephrotoxicity & neurotoxicity, i have a paper published in Toxicol Mech Methods. 2010 May;20(4):213-21. i strongly hope that your product will speed up our research work in the field of drug designing.....

i am working in the institute name annamalai univesity 5 year teaching experience and research work concentrate in field of bioinformatic especially proteomic study and drug design field then only i want these software .

The software will be used to prepare presentations in the analytical chemistry field in order to give a clear and more efficient visualization of the cemical structure of molecules, etc.

I want to use Marvinsketch to draw strucutres and convert them into xyz files and run calculations with Turbomole e.g. I chose it because it is cross platform.

TO ASSIST PREDICTION OF RETENTION CHARACTERISTICS ON NOVEL POLYMERIC SPE RESINS

View, query, and analyze screening data from high-throughput screens

Student using the software for Figures

development of a new drug class, which inhibits the renin/ prorenin receptor for the indication renal and cardiac end-organ damage

General use within the Science Department

classical and 3D QSAR/QSPR, mode of action,

teach to estimate physicochemical properties

develop new methodologies in Organic Synthesis, HTS and combinatorial chemistry

I am using several fluorescent styryl compounds in cell assays and need to characterize them. I will use computational methods to predict certain properties.

Dear sir Since, I am doing research work in Crystallography. My work mostly depends on structural determination of chemical compounds. So, This software will be very much useful for my research work. So, I request you to provide me the license for this software. Thank you

In order to build a model to predict the permeability of drugs acoross the intestine, I need to get the values of the pKa of the drugs.

I want to predict the pKa of compouds to help set up HPLC methods for analysis these compouds.

Understanding TB biology and looking for novel theraupetics for TB

The focus of my research is the discovery of small molecules drugs for the treatment of cancer. My area of focus is medicinal chemistry. I intend to use ChemAxon for creation of databases that will encompass both chemical and biological data, and for obtaining calculated properties of new drug candidates. Additionally, I am interested in using the Markush Searching and chemical clustering tools.

Putting chemical structures into spreadsheets.

Instant JChem is intended to be used as database for the summary of compounds - including structures, properties and characteristics - derived from a combinatorial sythesis platform. The software can help to coordinate students' projects as well as to teach structure-activity relation ships and a systematic classification.

draw structures for lessons, working sheets and tests; discuss 3D-aspects of different organic and bioorganic molecules.

First screening on structure reactivity

I am working on docking studies of novel ligand with disease causing proteins

Use of this software for academic research of fungal metabolites.

I am teaching in chemistry and also researcher in the SEREX (transformation(processing) of the forest biomass). I would like to present within the framework of the organic chemistry class the certain maintaining computing tools available for the chemists to help them in their work. In the pleasure My written English is not very good ;) Merci

Radiochemistry organic chemistry

presentation of molecules: pharmacological substances, natural substances chemical properties (partition, protonation, etc.) search of chemical substructures from databases

I am working on drug-protein interaction and lead optimization. Often the use of the pKa calculator greatly speeds up the search for a relevant protonation state. In addition, I am teaching in chemistry labs, and the use of Marvin would help in many ways.

We want to include chemaxon software and database in a ELN environment.

I have found MarvinSketch to be an excellent tool for drawing phosphate ester structures and saving them as PDBs for use in GROMACS, and would like to be able to use the full Molecular Dynamics package within the Marvin suite on the more complex ones.

Chemical Informatics practical

- molecule visualisation - molecule properties, especially charges at given pH - teaching of master and internship students

My research is focusing on discovery and characterization of novel Hedgehog pathway inhibitors by utilizing high-throughput screen and various cell based assays. Instant JChem will be used to organize increasing number of data sets and create a database containing chemical structure and assay data.

I need it to get initial geometry and charges of molecules to start classical molecular dynamics, which include surfaces and solvent

Theoretical Study of DNA and other biological systems by using ab initio apporaches, most of them in the Density Functional Theory framework.

I'm a freshman. I will participate in research projects next year.

The software will be used to draw chemical structures for the purpose of teaching

The research focuses on ADME properties of particular molecules of interest. We hope to generate and compare predicted values with bench studies.

Personal use for learning

I'm doing a phD on photocatalysis degradation of volatile organic compounds and i need the a full license to draw mechanism of the degadation of vocs.

Our team is involved in metabolomics and lipidomics associated with heart diseases. We are using mass spectrometers for the characterization of lipids or short/long chain acids. For data analysis, we have to use databases such as lipidmaps that we can downlaod as sdf file. Jchem for Excell is perfect for that purpose. We do not presently intend to use it on a network, we will more probably transfer the Mass Spec data on a computer where your software package will be installed and used.

Our team mainly focuses now on the study of the basic principles governing the parameters of protein-protein recognition at a molecular level. We propose more particularly to study molecular dynamics during the formation of complexes, their free and/or bound structures, and to develop innovating operational protocols allowing their specific modulation.

tru75i76

I focus on cancer research. It is not clear what my area of specialization will be, because I am not done with my rotations yet. During my first rotation I was working on exploring inhibition of DXP synthase by naphthol derivatives.

for research

I would like to request a license to use the JChem excel software to create a database of the compounds prepared in the chemistry department. These compound could then be screened by groups at the University of Sheffield.

I wont use for schools.

We are determining the structure of small molecules (i.e. antibiotics) bound to the bacterial ribosome.

Used for academic cancer research program

Studies on the relationship between the solvation energy and chemical properties of solute

The main aim of our research is the identification, isolation and biological characterization of new biologically active compounds from higher fungi.

I am actually doing some research job on the drug-likeness. For example, to extend the drug space of Rule of 5. I found programs like Mavin to be very helpful and useful when calculating properties of the molecules. So I sincerely apply for the research license, and would like to recommend Mavin to collegues and students.

Study of action of hormones on cardiomyocytes cell surface by measuring concentration of cAMP by FRET sensor in combination with estimation of membrane property by electrophysiological methods.

I am doing research in small molecule X-ray crystallography, Polymorphism of the drug molecules and COCRYSTALIZATION of them with co-crystal formers.to make complete compilation of my screening exp i need your software tools to improve my research skills.

I want to calculate partition coefficient (LogP) for my PhD research project which is about co-solvent partitioning in the polymeric emulsions. I visited your web pages and came to know that LogP calculator exists and give the LogP value when structure is drawn. Thats all what I know so far.

will be used in teaching MRL IGERT fellow Ph. D students in use of DFT calculations

I have to teach some "lower-semester studends" in organic chemistry. For this it will be great to use the academic package. Also I have a research in computational chemistry and so I want to use the software for some simple visualisation problems.

ChemAxon's software will be used to create worksheets for introductory chemistry courses when discussing structure of compounds. It will also be used to create interactive models of they basic VSEPR geometries for use with an interactive whiteboard.

I'm currently working on bioanalysis of folates and its major components. Since I have to guide thesis students and give presentations, the drawing application of Excell may come in handy

I want to use Jchem to filter the molecules and predict the character of molecules,such as logP,logD.

I would like to use Standardizer program for standartating of chemical compounds.

We do research on drug abuse and treatments for drug abuse.

Evaluating as a tool for easy construction of molecules for both research and student use in lab projects.

We are gradurage students from Sun Yat-sen University in China. It is a developing country. This software fit what we need and help us a lot. Thank you for your excellent software and the given trials. We continue face the shortage of unconvinent without the help of your perfect software. We will obey your statement and beg a licence for academic use.

Calculation of polar sureface area

I will be carrying out research into titanocene derivatives as part of my 4th year dissertation. I will need to analyse numerous complexes.

We are starting up a small high-throughput screening core facility at the University of Colorado Denver. We plan to serve the research community at UC Denver as well as the Boulder campus. We require a flexible system for registration of our compound libraries (at the moment <10,000 compounds) as well as for searching the library. Ideally we would like to integrate our compound inventory and our data management with this system.

To Search for amino acid analogs.

I will to use the program for teaching chemestry activities

For the evaluation and study of the designed drug molecules for their molecular and electronic properties and subsequent synthesis

research for new qsar descriptors. your program neet to visualization and conformers generation.

I will use those softwares for teaching especially in Ordinary 'level( O'level) whereas we don't have enought laboratory materials(apparatus) and sufficient reagents for carrying out many experiments in order to improve learner centred teaching and enhance learners involvement in teaching learning process especially in chemistry.Thank You very much for your collaboration.

research on antialzhimer and it's molecular modeling.

Cunstruction of chemical libraries for virtual screening of Influenza viruses

We are interested, for the moment, in the use of Instant JChem with a centralized data base and/or the use of JChem for Java. We are also interested in the development and integration of our applications into the Instant JChem software and/or JChem for Java. The main goal is to use the ability of the ChemAxon software, for searching structures and substructures into a chemical database . Maybe in the future we could make other integrations with other ChemAxon software or use other ChemAxon software.

medicinal chemistry

The application meant to be used for visualisation of some physico-chemical process related to the interactions of CO2 and coal in a geo-environmental research.

Our main research is the quest for new pharmaceutical lead compounds with high antimalarial activity from ethnopharmacological sources. We will use the ChemAxon software for drug optimization (prediction of ADME-properties e.g. Lipinski's rule, polar surface area and other physico-chemical properties).

I teach organic chemistry and use ChemDraw currently but want to replace it with something less expensive. I do research on free radical biology and chemistry and need to draw structures for publications.

organic syntheses

We have developed LEAD optimization GUI that employs Marvin to input ligand molecules. We would like to use the Marvin interface to convert CAS names to SMILES, which could be subsequently used to input molecules through a file. These tools are used as part of the research in CADD.

The structures of novel anti-cancer compounds will be redrawn for publication purposes.

Alkyne and alkene activation by transition metal complexes are an efficient and prolific method to obtain a myriad of new organic species. Palladium and platinum complexes have been used successively used. In our work we synthesize palladium and platinum complexes with ligands derived from camphor. This allows us not only to obtain good and selective catalysts for alkyne cyclotrimerization as well for the heterocyclic formation by activation of substituted alkynes. Our aim is to expand the reactivity of this complexes to other insaturated molecules and the tunning of the catalysts properties by introducing modifications in the structure of the ligands. We also aim to perform kinetics and mechanistic studies by solid state NMR (SSNMR), which implies the development of new SSNMR techniques.

I want to draw my newly synthesized compounds through marvin Sketch and also want to minimized them and to calculate the active conformers.And iwould also like claculate pKa and logP

draw structure in excel file to organize

I'm student in chemistry. I'll use ChemAxon toolkits for 3D models and for illustrate documents

The programs that are included in this package would be used in my organic chemistry class. I would be using the programs to do my experiments.

We are currently implementing an official server of the University of Minnesota Biocatalysis and Biodegradation Database and the Pathway Prediction System (http://umbbd.msi.umn.edu/index.html). The server software uses the JChem package.

Need ClogP calculator for work on my course

I teach courses in Quantitative Chemical Analysis and Instrumental Analysis. A number of features of your toolkit appear to be very useful for us; for example I anticipate using the chemical property prediction tools and MS fragmentation prediction extensively. Our students will find value in these tools in class, in regular laboratory experiments, and in their independent research projects as part of these classes. We are a fully undergraduate institution, and we do not have graduate students or post-docs.

Mainly chemical informatics and combinatorial chemistry, computer aided drug design.

I will juse this software for preparation of slides for my lectures for our molecular biophysics students (organic chemistry and crystallography courses). The software will be also used for preparation of figures and some chemical calculations for my scientific papers (subject: biophysics of phospholipid membranes, gemini surfactants)

In our investigation group this program will be useful for the study of properties of compounds we synthesize and for drug design

Use of JCHEM to generate chemical structures needed as input to generate fragment descriptors needed for a QSAR academic project assigned to me by teachers. Need to build a training set of molecules and generate models before using them on test set . Many thanks in advance.

Development of cheminformatics methodologies for computational drug discovery. Application of virtual screening and rational design to develop small molecule probes and therapeutics to treat human mental disease, cancer, and neurodegenerative disease. Explore the complex receptor binding profiles of drug molecules in the context of whole receptor genome.

helping me with drawning

The aim of this work is to build up an easy to use chemical properties database. In a first step we want to give the user the ability to view given chemical compounds (from drugbank e.g.) or even draw new ones with your tools and get some basic information about the compounds (Lipinskis rule of five e.g.). In a second step we want to combine the data gathered from the compounds with other databases, which focus more on the protein-protein-interaction and thus create a database which is able to predict the effects of chemical compounds on metabolic networks.

Optimization of compound libraries

calculate chemical properties

Gaba uptake inhibitors

DNP enhanced NMR spectroscopy for real time monitoring of fast events (including protein folding)

organich chemistry ,synthesis

Looking at developing natural products into treatments for malaria. Having logD calculator will help direct the synthesis of semi-synthetic analogs.

Research at the IPMB is focussed on the development, investigation, and application of drugs and bioactive compounds, as well as on the elucidation of molecular and cellular mechanisms of action. This research integrates experimental approaches of chemistry, molecular and cellular biology, pharmacology, bioinformatics, and pharmaceutics. Main research areas of our institute include nucleic acids as tools and drug targets, development of new antiinfective drugs, molecular evolution & proteomics, research on neurodegenerative diseases, systems biology as well as drug targeting and transport.

I need you soft to obtain 3d structures from 2d, to modify some substitutients, convert formats in molconvert, preview some complexes.

Synthesis new biological active compounds derivatives of 5 and 6 members heterocycles. Directed synthesis and study of the pharmacological properties of new compounds as potential diuretic, psychotropic agents, non-opioid analgesics. QSAR study of libraries of compounds synthesized in our department.

hi,proffessor : i,m a faculty of national institute for food and drugs control.we focus on studing the food and drugs's safty in living market .As you know ,our country was being in progress stagein the world .we need more new technology and advanced methods to conduct our research .and we need this soft to help us to study the relationship between substance structure and it's toxity .it was very improtent to us . thanks alot! yours luty liu 13-01-2011

Tools will be used by students in their cheminformatics lab. They will learn to draw structures, generate 3D conformers, build databases, conduct property searches.

I am a researcher in nanotechnology and molecular electronics. I will use the software for molecule drawing and 3D visualisation.

kinetic investigation of organocatalytic reactions

I wish to use your software in organic chemistry courses and seminars

I willuse the software for opening ISM files for exchanges with bioinformatics groups in research.

The estimtion of physical properties of compounds (such as pKa) The drawing chemical equation

My project title: 'Where to begin? Curation of focussed databases from commercial chemical supplier sources as a starting point for virtual screening experiments of potential SP100P inhibitors.'

Molecular Modeling

Transition metal catalyst

Crystallography; X-Ray Difrraction; Molecular Modeling

I'm working on a structure-based drug design project aimed at developing new inhibitors for human Thymidylate synthase as a basis for novel chemotherapy. I would like to evaluate Chemaxon tools for calculating partition coefficients and other parameters that should help prioritize synthesis and screening efforts for the compounds. If we find the tools helpful, we're planning to purchase the software for routine use in the lab

I\'m student and I teach about chemical structure and phisicochemical properties of molecules f.e. drugs.

We'll take use of the marvinBean software to calculate bimolecular properties, including pKa, standard formation Gibbs energy etc., and also to view structure of polymers.

undergraduate and postgraduate teaching and drug design research

I am working on structure, function and evolution of proteins. I am also working on protein-protein docking and protein-ligand docking. I want to you this software to build ligands and just started working.

Dihydropyridines as PGP inhibitors.

My area of research is to understand the enzyme promiscuity. For this, i would like to compare small molecules involved in enzymatic reactions and try to discern the basis of promiscuity. My main usage of ChemAxon software will be to compare small molecules and possible search for similar molecules.

Use as a standard chemical drawing and database to search for and retreive structures.

Synthesis of new drug molecules and their docking and biological studies

The ChemAxon software will be used for both teaching and research purposes. I am a Co-Head of the newly established University of Connecticut High Throughput Screening Facility. The purpose of this facility will be two-fold. First, it will be used in a very traditional manner, i.e., to provide support for optimization of assays to a high-throughput format, and subsequent screening of these assays with large libraries of small molecules. Second, the facility will serve as an opportunity for undergraduate, graduate, and professional students to learn about the screening process and apply that knowledge to real-life situations. With respect to the screening facility, the main use of the ChemAxon software will be for maintaining a structure database of the 150K compound library that the facility will house. In addition, I anticipate that as I learn the capabilities of the software other applications (both teaching and research) will arise for its use.

To help in coordinating, cataloging and searching a fragment library in use by members in the research group of Prof RE Hubbard at York.

Library management

We are interested in finding new antibiotics against pathogens such as TB. We are screening small molecule libraries. We would like to use software to manage/analyze compounds.

Development of a new dyeing process for polyester

I plan to primarily use the software to create original diagrams for my dissertation. I may decide to utilize it later in order to create original diagrams for teaching; if this occurs, I will notify your company of the change of use.

Drug design and development of libraries of compounds with focus on of anti-cancer drugs. The molecular models created are evaluated via docking and molecular dynamics simulations to help in the development of potent drugs to test in vitro.

The Department of Nuclear Medicine & PET Research of the VU University Medical Centre (VUmc), provides a means to fully develop radiopharmaceuticals for PET and SPECT in both animal and human studies. Expertise ranges from radionuclide production, through new tracer development and preclinical evaluation, to clinical use of new and existing tracers with highly qualified specialists who operate in a truly multidisciplinary environment. The whole process can be performed according to state‐of‐the‐art GMP/GLP/GCP standards. Software will aid in chemistry development of new compounds labelled with radioactive isotopes. For example the pka calculations can be used in optimising conditions for solid phase extraction procedures used in purification and formulation of radiopharmaceuticals. Further functionality will be evaluated and if useful aid in design of new labelled compounds used in research chemistry applications in the field of PET molecular imaging.

Our main research area is various nitrogen-containing heterocycles, for example functionalized 1,2,3,4-tetrahydropyrimidin-2-ones/thiones/amines (also known as Biginelli compounds), hydroxyl-hexahydropyrimidine-2-ones/thiones/imines, aromatic pyrimidine-2-amines, 1H-1,3-diazepin-2-ones, imidazoles, tetrahydropyridines and so on. The software will be quire useful in catalogizing the results of a database search and custom library database maintaining.

My investigations takes over comprehensive scientific insight in "privileged motifs concept" in medicinal chemistry. In research I extensively use knowledge discovery methods for the data exploration within the selected massive groups of ligands. Thus, easy local database management especially with powerful substructure searches (such as JChem) will help me a lot during investigation proceedings. Also any tools providing fragmentation methods will be priceless for my research to generate fragment pools for further structural privilegeness estimation and also to determine the key fragments responsible for biological activity. Hope you will provide me with your academic licence.

I am a student at the UNC Eshelman School of Pharmacy, and I prefer using your software to other packages. I enjoy the ease of use, and like to use the system to help me explore some details that go a little beyond our basic coursework. I would also like to use your program for some exploration of ideas for my Honors thesis. Thank you for creating such an intuitive and useful suite of programs.

chemlstry research

I am just a student , doing little research on some organic compounds !! LogP , Log D , info and stuff ...

Drawing molecules for course presentation calculate structures for pratical courses

Will be used for assistance during tuition

Presentation of polymer composition and chemical reactions for under graduate courses/ lectures

Investigation of indoleamines for chemotherapy adjuvants

Design and synthesis of small organic chemistry; medicinal chemistry

for project purpose

I am phd student working on cheminformatics. I am interested using the software for virtual screening, analysing libraries, standarize molecules, substructure search

I work as a lecturer teaching laboratory sections at Siena College. I enjoy using the program to allow students to view in three-dimensional space the molecules they will be using in their reaction, as well as products. I would like to use the program more for the explanation of why a reaction occurs (what areas of a structure will deprotonate first, where more polar sites of a molecule are, etc.) In addition, I am currently completing a semester of student teaching, with the intention of becoming a high school chemistry teacher. I find that the program is very beneficial in helping to explain concepts, such as acid-base chemistry, polarity, and the three-dimensional structure of molecules, to students who have difficulty conceptualizing these concepts.

drawing chemical structures, research new materials

synthesis of dipyrromthane.

Testing some tools like molconverter

My research is in the field of pharmaceutical analysis and Quality by Design (QbD) methodologies. We aim to use Instant JChem to compare compounds within our datasets such that similarity indices can be generated. This information will be subsequently used to help model HPLC based separations of these compounds.

The Structural Biology Research Group needs to set up a database of potential inhibitors of protein kinases

In my thesis I am working on research for scaffolds from large compound sets and the relationship between substructures and bioactivity. Therefore I am interessed in methods such as similarity research, searching for the Maximum common substructures or clustering provided by ChemAxon's toolkits (e.g. JChem Base).

As part of my PhD research, I am working on a project that involves a fully in silico approach to calibrating predictive models (quantitative structure activity relationships) for determining the environmental fate properties of novel munitions compounds. This project requires the storage and query of large amounts of chemical data. For approximately the last week, I have been using a trial license for Instant JChem and it has worked well for my purposes. I would like to have continued access to the program and it's features so that I can: -create and maintain a database of both calculated data, and data mined from the literature -query the data by structural moiety -calculate molecular properties (such as pKa) -standardize structural appearance -use naming tools (IUPAC and traditional) -use other features I have not yet discovered I also plan on using Marvin Sketch for creating reaction schemes for presentations and publications.

My research is looking at using novel drug-like macrocycles to develop new kinase inhibitors with altered selectivity and physiochemical profiles. This software will be use to aid the design of new molecules by using conformational analysis and physicochemical property predictions. One of the several properties of macrocyclic molecules, is the inherent conformational restriction they provide, which can improve binding to a protein target, thereby improving potency. It is important to understand the conformation of the macrocycle, to ensure that the key binding components are in the correct vectors for binding.

Not used for teaching but for help with my organic chemistry class, which uses a MarvinSketch applet on its website.

I am a PhD student at the Vrije Universiteit Brussel in deapartment of analytical chemistry and pharmacutical science department, I need this software to work with

I need to use jcsearch for comparing the compounds of a database. I tried using it through database command and found out an error at the license handler and a java exception. I need to get the license to continue my further work. Kindly help me regarding this.

Would like to use the package for studying the qsar properties of small molecules and its application in pharmacological studies for anti-tubercular drugs.

- Lectures on pharmacology and Drug Discovery./Development - Research on antibiotics and related topics as described in our web site http://www.facm.ucl.ac.be

Courses: Nanochemistry Molecular Physics Research: Allosteric interactions at muscarinic receptors

Ich unterrichte Chemie und möchte zur Vorbereitung meines Unterrichts Moleküle zeichnen und dreidimensional darstellen können.

I work as part of a team at Cambridge University carrying out research into the potential of inhibitors of a protein-protein interaction for the treatment certain human diseases. We intend to use the Chemaxon database software to store biological and other data obtained on our compounds and to share this within our project team (who will be separately registering for the academic package).

Chromatographic analysis of variuos compounds including amino acids, drugs and other organic compounds

I want this software for teaching and research. for minimized energy of molecule and using to teach student.

Computational modeling of organic reactions including polar reaction and electron transfer reaction (line SRN1 reaction) of small to medium size molecules. Studies of interaction of large systems like proteins.

I need to create powerpoints and lab reports for class with customized molecules (organic/inorganic). I always cite my work with the application I used to create the molecules. I used to use ArgusLab for Windows, but now I have a Mac, and this is the best software I have read about and wish to use it for class.

The software will be used to keep a database of small molecules synthesised by the individual researcher.

Discovery and optimisation of new 11bHSD1 inhibitors by using both ligand and structure based virtual screening and mass spectrometry based assays. Usage: PK/PD calculation Conformers generation SDF, mol files visualitation

DNA-encoded chemical libraries User-interface for PHP-database of our DNA-encoded chemical libraries. DNA-encoded libraries are used to select binders against proteins of medicinal interest.

We are in the early stages of a research project on predicting the environmental fate of new explosive compounds with ab initio methods combined with QSAR methods. We are interested in ChemAxon tools to manage the chemoinformatic aspects of our results. We are coordinating our project with a sister project underway at the U.S. EPA (lead by Eric Weber). He recommended that we adopt ChemAxon tools to facilitate collaboration between us. Also, our research is somewhat in the same realm as Larry Wackett's Biodegradation database at the University of Minnesota. I know he uses some ChemAxon tools, and so we hope there will be some synergy there, eventually. I also have other interests in environmental chemoinformatics, such as illustrated by the website: http://cgr.ebs.ogi.edu/iscokin. I hope to upgrade this effort soon, and am considering incorporating ChemAxon tools in that. Most of our research is grant funded, but nothing is for profit. I also teach a class that might make limited use of this eventually. There's more general information on me and my group at http://www.ebs.ogi.edu/tratnyek.

Senior thesis on signaling pathway integration.

Used as a tool in Organic Chemistry.

Physical and Analytical Chemistry

My research work is devoted to the creation and study of properties of low-molecular bioregulators of lipid nature. Your software needs to provide a graphic schemes of synthesis of compounds, the prediction and calculation of physico-chemical data of final products of synthesis. As well as testing of all its features.

Dear Sir/Madam, I would like to use this software within the Organic Chemistry course. The illustration of 3D molecular structures will be of great help to introduce the following topics: 1. Organic Molecules Structure. - Covalent and ionic bonds. - Different orbital hybridizations. - Valences of the most common elements in Organic Chemistry. - Lewis structures, octet rule and its exceptions. - Representation of organic molecules using structural formula of lines, condensed and 3-D. - General principles of resonance and representation of resonance structures. 2. Functional Groups and Families of Organic Compounds. - Hydrocarbons, alkyl and aryl halides, alcohols and ethers. - Amines, aldehydes, ketones, carboxylic acids, amides and esters . - Structure, nomenclature and physical-chemical properties of the families of organic compounds. - Origin, classification, physical properties and industrial uses of hydrocarbons. 3. Molecular Conformations. - Conformations of open chain alkanes. - Conformations of cyclohexane and its dissubstituted derivatives. - Conformational analysis of compounds. - Newman projections. 4. Stereochemistry. - Concept of isomery; constitutional isomers and stereoisomers; diastereomers and enantiomers. - Chirality and optical activity. - Meso compounds and racemic mixtures. - R/S configuration of a chiral center; Cahan-Ingold-Prelog system. - Fisher projections. - E/Z nomenclature system. - Stereoisomery of dissubstituted cycloalkanes. Thank you for your help. My best regards, Olga Ferreira

we will try to develop e learning model for welfare for poor and economic backward students. Distance learning e teaching model for the rural students. Hope your software might be useful to us.

I would like to use the software to analyze freely available data from PubChem. Anything of value will be published in free peer reviewed articles. Thank you.

THe software wil be s=used for teaching B.Tech and M.Tech students in the fiels of Biotechnology and Bioinformatics. the software will also be used by PhD students for their research work.

Molecular modeling, QSAR. C/C++,C#, Java programming.

For a course on drug design, development, and delivery, clogP value had to be calculated for WAY-100135

we are involved in the area of drug discovery

We are presently on a project on insilico Enzyme inhibitor Designing

my aim is new drug discovery, and research about drugs.

I need to try out this software

Learning about basic structures of molecular structures.

An educational program in chemistry and medicinal chemistry for highschool students and we would like to train them in getting an insight into drugability. So we ask them to find drugs acting in the CNS and to look at the structure and to calculate important drugability paparmeters like TPSA, pKa, LogP, LogD and Mw. So in this context it would be very, very nice for them to easily access a calculator on the homepage for the programme

creating a database of molecules with spectroscopic data and structures

In eshelman school of pharmacy, I work at computer aided drug design and QSAR study. use these software i can open some database and prepare compounds and compute some descriptores.

Bioinformatics and chemoinformatics put together to improve network-based drug discovery.

structure of tetraazacyclododecane

I will be using this for drug designing

study of hepatitis c virus

I will be using this program to organise a library of compounds that I will assay to see if any of the small compounds bind to my protein of interest.

Catalysis, carbon nanostructures, molecular sensing, self-assembly, molecular transport. I really just want to try this software out so I can see if I can make figures for publications with it.

I will be mainly using the software to estimate pKa values of some of the compounds i will be researching

This software package would be used for Organic and Medicinal Chemistry Lab courses. Students would use marvinsketch to draw structure and reactions.

postgraduate studies in pharmaceutical chemistry

I am a researcher working with synthetic organic chemistry, bioactive natural products and in these modifications. I teach courses in "Structure and synthesis of drugs"and "medicinal chemistry" for postgraduate.

We are evaluating your tools for teaching.

I am using the Academic Pack to teach a course in Hebrew University of Jerusalem

The research is oriented to study new ligands for development of novel pathways for catalytic or enzymatic processes.

Our aim is to use this software for visualize structures and calculate ASV

This software may be used in research aimed at computational protein design and the design of novel biochemical pathways with designed enzymes.

To help students work in the computer lab, requested by faculty

Basic use to construct and analyze biological molecules in a bioprocess engineering course

I FIND THIS SOFTWARE VERY USEFUL IN ILLUSTRATING VARIOUS ASPECT OF CHEMISTRY WE LIVE IN A VEY SMALL TOWN WHERE THINGS ARE LIMITED.THIS SOFTWARE ENABLES ME TO TAKE MY STUDENTS TO THE NEW HORIZONS OF 3D REALIZATION

Molecular modeling studies on drugs and protein systems: evaluation of structure and conformational energy calculations of drug-receptor interaction at different pH. Using the program in classes Biophysics for biomedical and biological fields at CB-UFRN.

Structure elucidation of organic compounds isolated from Natural sources, Bio assay modeling and computational chemistry screening of the isolated compounds to combat various challenging diseases effectively. To study the stereo chemistry of the isolated compounds on ID, 2D, 3D, and 4D basis structure. To guess in advance about the analytical features the organic compound like fluorescence, etc. To formulate about the Nuclear medicine approach of bio active natural products like Thorajan horse selection etc., for nuclear imaging. To develop approach about the bio synthetic pathway of the Natural products.

Prediction of chemical behavior of bioactive substances in presence of biopolymers in different aqueous enviroments as help in developing processes and products which involve microencapsulation.

This is really a good tool for research.

As part of Department of Biotechnology, Govt. of India funded research project, our lab is about to begin building a database of various medicinally/agriculturally important plants and their metabolites. We intend to use ChemAxon's software in handling various chemical structures, their properties and also in format conversions from 2D to 3D.

My research aim is to study various ligands/peptides for uptake by fungal cell

1) teaching Inorganic Chemistry 2) teaching Industrial Chemistry

Predicting the adsorbabilities of contaminants onto a ctivated carbon. To estimate molecular descriptors for the contaminants

I want to use tools of the Chemaxon software suite to make chemical reactions in order to generate focused small molecule libraries.

Will be used to calculate the pI of self-assemblying peptides containing natural and non-natural amino acids.

I would like to use your software for teaching at my school. In particular, I would like to use it for: - visualizing molecular structures during lessons - predicting properties during lessons - using the drawing application to design transparencies and assignments for my students

I'm a student of QingHai Noraml University (in China ), and now I doing a research in LogP prediction as a part of " Virtual Drug Screening System". and I want to use the program to deal the training data set and test data set (including :1.drawing chemcial structure,structure2smiles,name2smiles and smiles2sdf ; 2.Check chemical structure error 3.calculate logP;) thank you very much!

My project is to investigate the absorption kinetics of active molecules by hair. The absorption of active molecules by hair is affected by the property of hair,property of active molecules and pH of outside solution, et al. The property of active molecules include the molecular weight, octanol-water partition coefficient and pKa values. So the software I am applicating from your company will be helpful for calculating these properties of active molecules. Thank you for your service.

development of Quantitative Structure Retention Relationships for the application in non-target analysis of environmental samples; main focus is on GC and LC models eg Kovats Retention index prediction

My PhD research focuses on the absorption of phenolic acids from coffee in human beings. I basically work with analytical methods such as HPLC, LC-MS for the analysis of urine and plasma samples.

A primary goal of chemistry is to understand the nature of the chemical bond and to determine its strength. Although commonly used, bond dissociation energies, lengths, densities, and orders are not reliable bond strength descriptors. In this work, a dynamic description of the chemical bond based on molecular vibrations is investigated. It is shown that the normal mode vibrations of a molecule define a set of local vibrational modes, adiabatic internal coordinate modes (AICoMs). For each bond, an adiabatic stretching mode force constant is determined that describes the strength of the bond. We have proven that AICoMs are the direct local counterparts of the delocalized vibrational modes measured in an experiment. This is demonstrated by investigating the possibility of multiple-bonding in carbon-halogen bonds (CX; X = F, Cl, Br, I). Effective CX double bonds are established in the case of halogen substituted carbenium ions where CCl bonds possess the highest degree of double bonding. Trends in CX bonding are explained and it is demonstrated that CX bonds are sensitive antenna for electron delocalization and hyperconjugative effects in molecules. Multiple CX bonding is contrasted with fractional CX bonding in halonium ions. Similarities and differences between carbon-halogen bonding and carbon-chalcogen (CE; E = O, S, Se, Te) are discussed.

Drawing structure for teaching stuff (powerpoint, word etc) drawing structures for students

Biotechnolgy in investigation and teachnig in Ogranic chemistry

I work as part of a team at Cambridge University carrying out research into the potential of inhibitors of a protein-protein interaction for the treatment certain human diseases. We intend to use the Chemaxon database software to store biological and other data obtained on our compounds and to share this within our project team (who will be separately registering for the academic package).

Chemistry structure teaching

I am performing research in the chemical reactor engineering group in Mainz Germany. I am a diploma student woking towards graduation. I use Marvin for drawing molecules and supporting research with various calculations offered in the marvin suite. If you need any further information please dont hesitate to inquire. best wishes

Personal use

I AM DOING MY POST GRADUATION IN BITS PILANI.I AM PHARMACY STUDENT.I AM VERY INTERESTED IN DRUG DESIGN ASPECT.SO I AM DOING MY WORK ON DRUG DESIGN ASPECT OF THE DRUG.HERE MY PLAN IS COMPARING IC50 VALUES OF DRUGS WHICH PUBLISHED RECENTLY AND COMPARE CORRELATION BETWEEN PUBLISHED VALUES AND SOFTWARE VALUES.HERE I AM PLANING FIRST ITS DESIGN AND ITS PRACTICAL FEASIBILITY.

Chemical compounds visualization from cell based screening/ chemoinformatics analysis

Identification of small molecule analogs with activity against Leishmania spp.

My resarch aims at finding possible chemical structures by given a input of core structures. The main usage of your program for this topic is 1)name to structure conversion and 2)sub structure searching. For the first part, there are lots of compounds which are biochemically important but just recorded with their conventional names and lack of structure information. The second part is to find a fragment of chemical structures in a local database. These functionalities are very helpful to my research.

Hi First off I'd like to use your software to calculate molecular descriptors for the prediction of logP values... also I'd like to compare these predictions to predictions made by your software amongst others. I'm sure I will find other uses in the future but I know not of them now. Regards Daniel

Lerning Comutational Chemistry this semester

I am a 1st semester BSc. chemistry student at RWTH Aachen university in germany and it would be very nice if I could use your chemaxon software package in my computational chemistry course to learn about symmetry-operations and molecular modelling which ist the main reason for my application. Also I am very interested in getting to know the other possibilitys of your software. Best Regards, Michael Heuer

platinum complexes

I am attending a lecture called Molecular Informatics and we are supposed to write programs which employ the Marvin API. I would like to apply for this licence to be able to use my own notebook for these programming exercises.

I am teaching chemistry at school. I think, if I will show formulas and reactions created by ChemAxon to my students, they will study with more interests.

I would like to evaluate this software for teaching, with the idea of extending into the classroom by using our new Promethean Board Technology (intelligent, visual, classroom projection system). I am interested in gaining access to the software by our students and would pursue this over time. This would provide a new route for reaching students who may not be wild about chemistry, but are interested in the computer based illustration and execution of the concepts.

I’m using Marvin Beans for educational purposes in school. I use it for visualization of molecules in 2D/3D in class. Furthermore I’m using it to create molecules for handouts, tests, etc. while preparing for the next lessons.

The aim is to calculate logP of a drug.

Needed to complete a chemical informatics practical

I want to use JCHEM for excel to generate SMILES strings for a list of chemical compounds

I am a teacher of bioinformatics. I teach courses, requires students to develop an organic drug-related database. Database development is completed, will have the opportunity to be displayed. In addition, training will be organized to teach other students how to use this database. Therefore, we need your consent to use the software. Please be granted consent.

I am planning to use Marvin sketch as part of my masters project. I will be developing a web application to be used in my lab at SDSU. The web application will allow the chemists to draw chemical structures and calculate properties (using Marvin). These prop will be stored in a Mysql database- as part of a chemical library. The web page will also allow biologists to run and develop assays and track the results back to the compounds initially saved in the database. The proposed project will also allow data analysis of the biological data (IC50 graphs) to determine the best compounds in the library. The compounds once screened may be used for publications, and I will be updating any information regarding that on your website. I will also be using JME applet by novartis, for a simple search feature based on the smiles generated by the applet. This part of the application will be used only by users that are not involved in the experimental analysis and are just reviewing the results. The web application is under development , and will be used at the Bio Science Center Lab (SDSU). I will be the admin of the application and will be developing and maintaing it .

Need software to build structures for publications and powerpoint presentations.

We teach a distance-learning general, organic and biochemistry sequence, and we require students to include drawings in their lab reports. They have found the basic free Marvin sketch to be useful. I think some of the more advanced features would be great learning tools for them.

I am working with the ligand gated ion channel GABA-A receptor

My goal is to give undergraduates the opportunity to use a chemistry drawing tool that will allow them to prepare papers and presentations for class. And, hopefully, ultimately for publication in peer reviewed journals of current and future research projects. I just started teaching last year, and so this is still pretty early in my time here, but the sooner I familiarize the students with your program(s), the sooner they will surpass my own understanding and abilities and be able to prepare professional chemistry slides and figures. Thanks in advance, Jeff

i am using this program to draw structures, and reactions.

I'm in my first master of Pharmacy and have to make a thesis about the uptake of certain molecules, depending on the log p value, in zebrafish. 'Marvin Beans' proved to be very helpfull for the determination of the partition coefficients of these molecules.

We need to build a database of the compounds we are synthesizing in lab, in order to keep track of the different preparations and expeditions we set for our collaborators. ChemAxon will be cited in our future papers

We are aimed to figure out the pathway of environmental contaminants through abiotic and biotic transformation process. For doing this, we need information about transformation products which can be predicted by solid rules. We hope that Metabolizer is a suitable program for the purpose of our study.

reconstruct the genome-scale metabolic model of important industrial microorganism. use ChemAxon for determining the charge of metabolites.

I work in the following topics: Drug delivery systems Medicinal chemistry

i'm an undergraduate student work on thesis for bachelor's degree, i need to use marvin for molecular building in my thesis

I\'m a second-year chemistry major, and for the most part, I\'ll probably use this program for educational use, namely drawing reactions and structures for lab reports and using MarvinSpace to visualize molecules in 3D. This summer, I\'m working with one of my professors on a research project involving graphene, so I may very well use this program for research as well. I plan to continue doing research with this professor next semester and plan to work towards a Ph.D. in chemistry, so in the coming years, I\'m sure I\'ll use this program for both education and extensively.

Treatment of Perchlorate by Modified Biosorbate and Biological Processes Perchlorate is a contaminant that has been found in water and solid wastes. The majority of anthropogenic perchlorate contamination stems from historical disposal practices by the military and chemical manufactures, the aerospace and ordnance industries, and some fertilizer users. Perchlorate affects the thyroid hormone function by inhibiting the uptake of iodide anion into the thyroid gland and subsequent thyroid hormone synthesis. The main objective of my research is to convert perchlorate to non-toxic chloride using biological and physicochemical processes. Biological reduction of perchlorate to chloride under anaerobic conditions is an economic and green process since no any toxic material will be generated in the process. However, the biological treatment usually takes several days to complete. Perchlorate can be reduced by chemicals, such as Ti(III) within a few hours. However, the use of chemical increase to costs. In this research, the affect of treatment conditions, such as pH and salt concentration, on perchlorate reduction will be evaluated and optimized. The kinetics of perchlorate reduction under different conditions will be determined. The results obtained in this research will help the development more efficient perchlorate treatment processes.

i am a student pursuing inter in science the school's website is http://www.stjosephsknp.org/

I am an undergraduate student from Yildiz Technical University, Turkey with some background on programming in high school. I want to develop chemistry programs like ChemAxon in future or get acquainted with them for the sake of research I would be doing in future. I usually help out my professors in the lab and I would like to introduce them to the ChemAxon. I can also safely say I will use ChemAxon for my research in future and follow your procedures for renewing the academic license. Thank you.

I am currently a Ph.D student in the department of Medicinal Chemistry. My work focus is on rationale drug design which involves the synthesis of inhibitors against relevant target enzyme in cancer and tuberculosis. I would like to use the ChemAxon software as it is one of the diverse software available for academic researchers.I believe that my usage of such unique software may add a new perspective to the application already covered by the software.

Aims of my research are related to the quantum-based simulations of properties of fluorescent proteins. I want to use Marvin Beans package to illustrate posters and articles.

Chemoinformatics is began to develop in Kazan University under supervision of A.A.Varnek from Strasbourgh University. The main goal is to develop the modeling of chemical reactions by means of chemoinformatics. This include the formation of reaction databases, and attempts of their modeling. The teaching course in chemoinformatics is also planned in future.

I want to use this software for my virtual screening.

At the High Throughput Screening Resource Center, we store over 150,000 compounds for high throughput research primarily in drug discovery. JChem is an essential tool to maintain and create existing and new databases for our compound libraries, respectively, so that our fellow researchers can have up-to-date access to our large library of compounds.

I am teaching in M.Tech(Bioinformatics)programme. I am also doing research on QSAR and molecular modeling studies on series of neuraminidase inhibitors for which I require the license of this software

Modern medicinal chemistry, combinatorial chemistry, drug design and discovery, combinatorial libraries

- 3D and 4D quantitative structure-activity relationship (CoMFA, CoMSA, SOM-4D-QSAR) - self-organizing neural networks (SOM) - database mining - fragmental based approach in HTS

Synthesis of funtional coatings, organic-inorganic hybrid materials obtained by sol-gel process, polymeric films with antibacterial activity, shape memory polymers.

I will be doing a high-throughput screening with a chemical library to research immune modulation and supression with an in-vitro reporter system that I\'ve created as part of my dissertation. Since the library has representatives of various compound classes, I would like to further investigate the essential structure of possible variations on the hits that (I hope) I will have. Thanks for your help!

the objective of getting this licencese is to learn how to elaborate laboratory reports, creating a record of the reactions used in the laboratory and use this record as a backup for modeling reaction mechanisms to better understand how the reactions go on

Obtaining the license will allow me to draw structures and calculate log P values necessary for my undergraduate research project at the University of Reading. Performing these tasks prior to entering the lab independently will allow me too establish whether a proposed compound has viability for inclusion in my project.

We focus on Fragment Based Lead Discovery. We would also like to teach students how to analyze the structure and physiochemical property of prototypical compounds.

I am a PhD student in the chemical informatics group led by Dr David Wild at Indiana University at Bloomington. My research focuses on analysis of metabolites in metabolic pathways, and chemical genomics. Several components in JChem can provide crucial help to my research: Metabolizer, Structure Checker, Marvin, JCluster, LibMCS, etc. I will mostly use JChem to calculate properties, explore metabolites, and visualize molecules in my research.

Secondary and AP Chemistry are now concentrating on discussion of Chemical Bonds and Molecular Geometry. Your software would be perfect for that. Our school caters to students looking to enter the Allied Health fields and this type of software would be very useful to help these students understand bio-active shapes. Thank you.

To aid in all manners of showing chemical structures and their properties in 2D and 3D. Ideally with calculated conformations etc. To calculate physical properties such as polarizability and pKA. Etc etc.

Benzodiazepines exert their anxiolytic, anticonvulsant, muscle relaxant, and sedative-hypnotic properties by allosterically enhancing the action of GABA at GABAA receptors via their benzodiazepine binding site. After 50 years of clinical use the molecular basis of this interaction still is not known. Here, we identified the diazepam-bound structure of the benzodiazepine site using a novel, bias-free, and widely applicable computational procedure. This structure is consistent with all experimental data available and predicts amino acid residues triggering allosteric modulation by benzodiazepines. Engineering of these residues into a homologous binding site of GABAA receptors converted a low potency and slightly negative modulatory activity of flurazepam to a high potency positive modulation. As predicted by our model, this engineered site also binds Ro15-1788 with high affinity. Results provide the structure of the diazepam bound state of the benzodiazepine binding pocket, identify interactions mediating allosteric modulation and pave the way for structure based drug design.

- find confomers for organic molecules

My research involves using duckweed plants to remove pharmaceuticals from wastewater. I have selected five chemicals and will use your software to predict the environmental fate of the compounds under varying conditions. Your software along with EPA's EPISuite will be used to generate a fugacity model which will be compared against measured data.

I\'m currently working with the theoretical chemistry research group of my faculty. We\'re doing protein inhibitor design and I need a suite to draw and calculate SMILES for a set of ligands we\'re testing in protein-ligand docking. As I prefer to work in linux on my computers, I believe your suite is the best suited to my needs at the moment.

Methods developments for determination of differents compounds in human serum or natural products in order

The research we try to develop concerns chemoinformatic in use for valorization natural active biomolecules in chemistry . We need this tool for academics teaching and research in the field of chemoinformatics. We do expect through this new discipline to train many students and from research results to contribute to find new solutions for health problems.

My research is currently focused on understanding how growth factors and inflammatory cytokines contributes to the pathophysiology of retinal eye diseases such as diabetic retinopathy, diabetic macular edema, and age related macular degeneration. Our main goals are to identify new and druggable targets to control or prevent increased vascular permeability in retinal diseases.

FInding Solubilities of API

we are planing to do a small research application for students e learning purpose.This will transform structure in to machine readable format and use them to automate the task of chemical reactions.

My research is attempting to understand the chemistry of the drug-protein interactions of the active transport proteins. Mainly, the interactions of the sulfonylurea class of medicines and the breast cancer resisitant protein (BCRP). I am in need of a software that can tell me bond angles, atomic distances, physical-chemical properties, PSA, etc. so that I can identify the chemical moities that are responsible for the interactions. I am using a a few model compounds to identify the interaction, then synthesizing compounds that will enhance the interaction with BCRP. The software will be used as an aid in the in silico portion of my research.

I work in an Atmospheric Chemistry that basically deals with how water sticks to stuff. So I needed a licence to use some of the features. Hopefully soon I will be able to publish:)

I am investigating the signaling properties of small molecules.

I am a teacher at a Danish boarding school with students from 15 to 17 years. I have used chem sketch but this is unfortunately not for mac. Why I chose your product.

As a pharmacology PhD student, I frequently have a need to draw chemical structures and compare structural properties to analyze drug candidates and reliably model binding sites. I will use the software accordingly.

I would like to prepare compounds databaes.

I\'m a master degree student which currently study about drug design so this program will help me in the thesis also.

i m pursuing phD and also guide students for research in pharmaceutical chemistry which include preparation of new derivatives of heterocyclic nucleus.

I would like to calculate log P values for a varity of compounds to get an idea of their membrane permeability and, therefore, their ability to activate receptors intra- and extracellularly.

I am involved with the development and research using the ChEMBL database. A free publicly available database developed and maintained at EBI.

I am a green chemist and teach inorganic and organometallic chemistry. In my teaching I cover bonding, organometallic chemistry, homogeneous catalysis and bioinorganic chemistry. This is done with particular emphasis on responsible practice and sustainability. In my research I work on the combination of homogeneous catalysis with biocatalysis and materials chemistry in order to make chemicals safer and expand the sources of chemicals to new renewable feeds.

I am conducting research in the field of biocatalysis. My main usage of the software is to calculate pKa, Log D as well as partial charges on small molecules such as natural phenolic compounds. This allows me to select potential optimal conditions to conduct enzyme catalysed biotransformations and hopefully this will help me to tune the reactivity of the substrates.

Explore correlations of molecular properties and sub-cellular localization. Applications to novel delocalized lipophilic cations.

I conduct research in the area of synthetic organic chemistry.

Biomolecular self-assembly Assembling nanoscale machinery and electronics poses a problem for which we have yet to find an adequate solution, hence nanotechnology has yet to arrive. However, that a solution to the problem exists can be seen in all living systems. Composed of molecular building blocks such as nucleic acids, proteins and phospholipids, biological organisms enter the world equipped with all the necessary means for assembling these components into extremely well organized structures. The purpose of this treatise is to summarize the basic tools that nature has provided for the nanoscientist. This vast supply of molecular components has been precisely designed not only to function as part of a complex molecular machine, but also with the ability to get themselves to the appropriate locations! Exactly how they find the right place is still under debate. While most agree that they bounce around until they stick somewhere, what exactly allows the speed and precision of most biomolecular self-assembly is still a mystery.

1.Drawing and viewing chemical structures 2.Viewing Macromolecules and their surfaces

As part of the research involves the design of novel compounds active at GABAergic receptors in brain we need to calculate logP values of the compounds to predict their solubility profile.

I study about chemical ecology. So I use this tools.

a study of entropy of side chain conformation, free energy, etc.

I design & synthesis heterocyclic compounds based on anti-HIV activity. This software may useful finding proper binding site for my scaffolds. Thanks

need it to finish aceorganic homework

My research aims focuses on drug safety, in particular we attempt to deduce out significant drug-drug interactions from the FDA Adverse Event Reporting System database. However, one major problem with this database is that the drug names are entered by hand and mistakes can be made. In order to ameliorate this issue, we would like to use ChemAxon's structural similarity tool to deduce structurally related compounds and group them together. The existing drug class and category system is insufficient because they lack precise definition.

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I want to test the applications.

Neglected diseases such as malaria and human african trypanosomiasis are major health threatening problems of the developed world. There is a constant need for new chemotherapeutics, since the protozoa grew resistant to the established medications. We work on novel anti-parasitic agents with novel mechanism of action in order to overcome resistance. The software would allow us to investigate the SAR and store synthesized compounds in an electronic format.

Masters research project in which Log P values need to be calculated.

I need to create molecule-image for teaching

Food safety Metabolomic, targeted analysis by LC-MS/MS Antibodies production

I am teaching the chemoinformatica for the undergraduate students. I am holding the practical sessions for this subject and would like the students to be able to do hands-on practice with chemaxon software.

i wont to discover it.

Studying the stability of chemical molecules in solutions and solid state. My work involves understanding the basic mechanisms behind drugs and drug product stabilities.

anticancers and antibiotics molecules designs and in vitro tests

I am a high school chemistry and biology teacher that is currently pursuing a Masters in Chemical and Life Science at University of Maryland. I have two diverse interests in academics: neurobiology and environmental chemistry.

Computacional Chemistry

We need to calculate logp, logd, pka, smiles, msa, and formulas for libraries created in ChemDraw. We had a license before and we were using the software. However, the license expired recently. The original lab member who obtained the license is gone and I can't contact him.

My research area is in electrophysiology. We have some modeling project involving proteins and small drug molecules. The usage is in research and in molecule display and properties calculations, etc.

I am a pharmacy student and require a software to draw chemical structure while following my medicinal chemistry classes. Marvin sketch seems to provide what I need. The use of the program is strictly personal, it will not be use for publications.

Metabolic networks studies. For this we need to be able to map networks from different public resources (Kegg/MetaCyc/Unipathway) onto a common namespace using coumpounds chemical structure for this mapping.

Developing QSPRK Models

I hope to more clearly illustrate to my students how molecules are bound with one another through the 3D aspect as well as show them how to read and write out the chemical nomenclature for compounds (contrasting and comparing how the 2D translates out to the 3D). This will also make it much simpler for me to quiz my students by drawing out the molecules and having them tell me exactly what they are or for me to tell them what the chemical is and have them draw me the molecule. That is all I plan to do with this software please get back to me soon so I may start working on this for next year's class.

I would like to use the software mainly to draw chemical formulas for my bachelor thesis and presentations as well as reports, which I have to write during my studies. I also will use the software to calculate logP and logD values, which I currently hear a lot in the lectures (medicinal chemistry), therefore I would like to draw chemical formulas and see the dependance of LogP and LogD and pKa to enhance the learning process. Since I could not find any other software, and the Professor gave us a brief presentation about Marvin Sketch, I would be glad to work with it! If you need further informations, I will be glad to give them to you.

My dissertation project focuses on the glycobiology of plant cell wall. Primarily at the moment I need reliable software for preparing publication quality chemical structures, thus I'd be interested in trying Marvin. Also, I deal with some small molecules for which there is no property data available, and I'd like to at least predict them computationally.

B12F12 2- synthesis and analysis

Dear the person in charge, I'm a researcher of this deparatment. My purpose is to develop Drug Deliverry System with skin penetration. I need the chemical properties of our target drugs in this theme. In this aim, I'd try to use your software. Sincerely yours

I am currently writing my undergraduate honors thesis in organic medicinal chemistry, titled "The Design, Synthesis, and Characterization of Novel Bexarotene Analogs." I will primarily use this software to assist with naming compounds that we synthesized.

As my institute working on marine biotechnology research, than my field was within development of marine natural products in biodiscovery research. Based on this, than I really need ChemAxon for structure drawing expecially in molecular docking analysis.

My research is in the area of marine natural products. I usually screen a number of crude extracts from our library to identify samples that active in our biological assays. Molecular docking is now part of our lab routine and using chemaxon would be very helpful in our attempt in finding potential drugs from marine biota.

- visualisation of molecules - molecule properties like charges at given pH, isolectric point - teaching of national and international students

The aim of my research project is to find an association between polymer and organometals.

The main focus of my research work is the development of a biosensor for organophosphorus pesticides detection. The biosensor is based on the immobilization of the enzyme - acetylcholinesterase and its inhibition by the investigated pesticides. I find Marvin software very useful for: 1.Pesticide structure formula 2.Partial charges of the atoms in the pesticide molecule 3.Displaying the secondary structure of the enzyme.

Researching IUPAC names for organic chemistry class.

I teach organic chemistry and would love to have students learn to use a drawing program for improving presenttions and reports. On the reserch side, I am trying to develop a set of criteria similar to the Lipinski rule of 5 for aquatic species. The ultimate goal is to develop a selective carp toxicant that could be used to control these invasive species, including the notorious jumping carp. I am just starting to build the database, and I feel that your product will be very helpful in calculating estimated properties of the molecules.

Depicting chemical substances and reactions in an aesthetic way. Describing the basics of organic chemistry reactions using reliable examples.

to search more about in chemistry

Total synthesis of natural products, Medicinal Chemistry, Chemical Biology

I do two things: Teach at a high school and study at a university. For my teaching I needed a program to draw molecules and give easy calculations. For studying I'm doing a lot of di-amide synthesis and needed a program that me can help with that.

for developing new drug

En ILEMS buscamos estar a la vanguardia en educación a distancia y ofrecerle a nuestros alumnos prácticas a través de laboratorios virtuales en materia de qu{imica y f{isica.

I am a student studying Chemistry at University of Cambridge.

We provide cell biology classes for ground level and advanced students. We would like to use the software for producing molecular drawings of compounds and show reaction schema. The Software will be used to prepare slides for presentations and on one additional demonstration PC to allow the students in groups of two to perform molecular drawings themselves.

I am working in the field of Fragment based drug design and i need a tool to generate pdb file for these fragments in order to determine their co-structure with proteins.

I am a student in CHEM 332 and require the use of MarvinSketch. I would like access to various MS applets which will aid in my understanding of organic chemistry. I sincerely appreciate your consideration.

I am research scholar and working in the field of drug design, computational chemistry. I want to use this software for my research work.As told my guide that this one is very good software. Please provide me the academic licence copy.

Quantitative Structure-Property Relationship

I want this software for teaching students and to demonstrate them how to use the software

In general, my research aims to isolate natural products with therapeutic potential against cancer, Alzheimer's Disease and infectious diseases (i.e., malaria, tuberculosis). Also, I teach a course in drug discovery (BioPl3800) that focuses on strategies and methods to this end.

My project research is about the modeling of metabolic pathways for the production of a metabolite of interest, in order to do so and determine the feasibility of a biochemical reaction, it is necessary to get the charge and pKa of the metabolites to calculate the free energy of Gibbs

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I am involved in drug design and hence in need of understanding the steady state equilibirium of drug molecules that will be produced in the lab for further studies. this software i feel would defnitely help me out in doing this work

I’m using Marvin Beans for educational purposes in school, like visualization of molecules in 2D/3D in class. Furthermore I’m using it to create molecules for handouts, tests, etc. while preparing for the next lessons.

The research group of heterogeneous catalysis and thermodynamics involved in the design, synthesis, characterization and application of solid catalysts in selective oxidation processes of hydocarbons, alcohols and ketones.

The pyrrolizidine-, indolizidine-, and quinolizidine-alkaloids found in diverse species of the biosphere (fungi, arthropoda, amphibia, plants) exhibit versatile biological activities. Some of them are defending compounds of arthropoda, while others are very toxic, like alkyl-indolizidines isolated from the skin secretions of neotropical frogs. As potential therapeutic agents against HIV, the polyhydroxy indolizidine alkaloids have received considerable interest, while some simple hydroxy-formyl-pyrrolizidines isolated from certain types of moth act as pheromones. These structurally diversified natural products and their substituted analogues containing bridgehead nitrogen atom are challenging targets for both theoretical and synthetic chemists. Their comprehensive study is stimulated not only by their extreme biological and ecotoxicological properties, but the minute concentration of numerous representatives of these alkaloids in living organisms (e.g. some indolizidine toxins of Dendrobates species). For this reason, the thorough chemical and physiological investigation of these compounds encounters serious difficulties or even it is often impossible. Therefore, the research of this field became lively in the last few years indicated by the rapidly growing number of related scientific publications. In our planned project we wish to focus on the synthesis and structure elucidation of above mentioned type of compounds.

Needed to investigation on Astrobiology. Mainly required to send detailed assessments to my university.

Biotransformations in preparative organic chemistry. Development of organic auxiliaries for chiral recognition. Development of bile acid-based bisphosphonates. The hydrophobicity of these new molecules should be predicted with a suitable software

Theoretical Chemistry Courses for undergraduate students

bioinformatics research

Screening compounds to develop new drugs against breast and prostate cancers

My research aims is to improve the potency of a Biological pesticides as using ChemAxon software.

We (Pharm Engineering Lab,Department of Pharmaceutical and Biological Engineering, School of Chemical Engineering, Sichuan University) want to use this toolsuit for the introduction of the cheminfomatics to our students, meanwhile to make the pilot evaluation for ChemAxon in coming pharmaceutical database project. Our limited experience in this field is related with ISIS/Base and ChemOffice. So, here I am applying the Academic Teaching License for the trial on ChemAxon products.

I plan to use the Marvin suite to enhance my undergraduate teaching for all chemistry programs. Specifically organic chemistry for majors, but also general chemistry and allied health chemistry for health professions. I would require all my students to obtain a copy of the software and provide exploratory assignments in drawing, R/S configuration, conformational energy, EPM maps to understand electronegativity and acidity/nucleophilicity, as well as a host of other applications thanks to this software. One of the current barriers in education is cost for access to materials. By having this software free, it allows my students access to valuable tools. Further, in working with Cengage Learning and the new MindTap software, MarvinSketch is already embedded (or will be I am told) so having this software on students computers will enhance their learning with the Cengage materials.

Cataloging natural products obtained from microbial fermentation.

Trying to complete organic chemistry homework on aceorganic.com required by my college professor.

We are developing new antibiotics against anaerobic microbes. We have to analyze all the chemical character for the new compounds which we synthesized.

I am an associate professor of the school of life science, Northeast Normal University in China, and I am teaching a course on Bioinformatics and computer assisted drug design (CADD). Our group mainly focus on some interesting areas in CADD, such as compound virtual screening based on molecule docking, compound virtual screening based on pharmacophore models, and the development of software tools and databases concerning T-cell & B-cell epitope prediction, and so on. I plan to use ChemAxon as my teaching software in my course, and as a power tool in my research. I look forward to the Academic License of e ChemAxon. Here are some of my publications: [1]Song Z, Bao Y, Zhang Y, Mi X, Wu P, Wu Y, Yu C, Sun Y, Zheng L, Huang Y, Liu B, Li Y. Testes-specific protease 50 (TSP50) promotes cell proliferation through the activation of the NF-kappa beta (NF-?B) signaling pathway. Biochem J. 2011 Mar 8. [Epub ahead of print]. doi:10.1042/BJ20101780. [2]Zhang Y, Bao YL, Yang MT, Wu Y, Yu CL, Huang YX, Sun Y, Zheng LH, Li YX. Activin A induces SLC5A8 expression through the Smad3 signaling pathway in human colon cancer RKO cells. Int J Biochem Cell Biol, 2010, 42:1964–1972. [3]YX Huang, YL Bao, SY Guo, Y Wang, CG Zhou, YX Li: Pep-3D-Search: a method for B-cell epitope prediction based on mimotope analysis. BMC Bioinformatics, 2008, 9:538.

Building of chemical structures as templates for x-ray absorption spectroscopy studies. The positions of the atoms will be used as an input for the calculation of theoretical x-ray absorptionspectra usinf the program package FEFF. Optimizing of the chemical structures using force field methods or SCF calculations.

I'm involved in teaching Separation methods for environmental applications, and my research implies the development of bioanalytical methods for bioequivalence studies of generic medicines.

we need to get charged formula of many metabolites base on pKa,so we want to use your software package. thanks.

Ligand-based virtual screening is my research work.I will use these aspects as follows . marvinsketch;marvinview;marvinspace;molconverter;Jchemsearch;Jchem Manager;JKlustor;Screen;XML configuration Editor;PMapper;GeneratMD;ScreenMD;OptimizeMetrics;HitStatistic;ScreeningOptimizer.

Dear sir, I am working in the area of molecular molelling.I need the ChemAxon package for drawing small molecules , preparing the files in various farmats (mol2 etc.)and predicting their various chemical properties. Kindly provide the academic license. Thanking you Anil Kumar Research Scholar Department of Biotechnology IIT Guwahati India

I am conducting virtual screenings of small drug-like molecules with a pathogenic brain protein. We generate many hits of compounds with high binding constants to the protein, and for full characterization we need the new cLogP calculator. We will use this calculator to predict the LogP values for each of our hit compounds.

Research aims are: to obtain data of degradation of pharmaceuticals during anaerobic digestion. For this, I need characteristics of the compounds (logP and probably other specs). For this purpose I want to use the licence. Results will be published in Scientific Journals.

I am working on the novel family of protein tyrosine phosphatases TULA/STS/UBASH3. The two phosphatases of this family, at least TULA-2, are key downregulators of cellular signaling. One of the venues of our research is characterization of compounds as potential inhibitors of TULA-2, therefore, among other needs, I need to open SD files.

I need your software for my thesis research project.

The main focus of our research comprises mostly analysis of the enzymes responsible for RNA methylation and their interactions with small ligands.

Centre for disaster mitigation is a department under Jain University.The Centre is involved in various research and academic activities in the area of earthquake , rainfall and fire.The research team is also engaged in the development of fire retardant materials and study of biomass products towards alternative sources of energy.The centre is coming out with a UG course on Fire Safety Engineering and this software can be used as a teaching aid and in research for the evaluation of structure.

(1)manage small molecules for drug screen; (2)viewing structures of small molecules; (3)drawing structures of small molecules Thanks!

I am an end user of the marvin bean. I used the Marvin Sketch, Marvin View and Marvin Space in my Client and I embedded them into my WebBrowser. Soon Later, I found the calculation plugin which marvinBean offers. I need these plugins for the Molecule calculation so that I could get the data for experiment.

I am interesting about bioinformatics researche especially drug design

I’m using Marvin for educational purposes in university, like visualization of molecules in 2D/3D in class. Furthermore I’m using it to create molecules for handouts, etc. while preparing for the next lessons.

We synthesized a library of small molecules and plan to evaluate the compounds Library for structural and physicochemical properties using principal component analysis.

undergoing project on drug designing

I am Currently joined as PhD student and want to work on drug design

Our group is a protein xray crystallography group. My focus is on smallmolecules bound to proteins.

Special working areas are non targeted analyses of pesticides, environmental contaminants and pharmaceutically active compounds in food and animal matrices. Software should help in identification of unknowns.

I'm currently involved in a project of computer-aided drug design against prion diseases. We aim to find out the specific interactions between antiPrion compounds and the Prion protein, by using molecular docking, MD simulation, etc. Such information will then be applied to drug development. ChemAxon is a powerful tool for preparing and analyzing the compounds for our study.

I need this program to help me with my thesis research project that I am doing.

My research includes direct synthesis of rhodium complexes with organic ligands. For representation of results I have to draw chemical structures, reactions, schemes. For optimization of synthetic methods I have to do predictive calculation physico-chemical properties from chemical structures. Moreover analytical instruments to study geometry and chemical properties of my comlexes is necessary to me.

I'm teacher of Chemistry.

I am conducting research on the reaction mechanics of the enzyme dopamine hydroxylase.

NIH funded docking related research

QSAR

I'm currently working on the elucidation of fragmentation pathway of molecules issued from treatment processes using mass spectrometry analysis. I need besides drawing molecules, their elemental analysis and several other fuctionnalities of Marvin sketch such as pKa and charge etc...

Dear Madam/Sir I'm studying in the field of Bio-Informatics and at the moment I working on the protein kinase structure and try to design an application for my research project with .Net, the aim of using your powerful application is I want to search on my database base on small molecules and I need interface to draw my queries. so please do me a favor and if possible let me know how could I get the Licence. best regards

Organic chemistry : new methods Chemistry of nitrones Organometallic cherm.

I use homology modeling and virtual screening to predict interactions between membrane transporters and small molecule ligands. I need the program to analyze the predicted ligand (e.g., for chemical novelty).

I am currently doing research on synthetic peptides as potential therapeutic agents. The software would used for drawing the structure of the target compounds, 3D visualization of the target compounds, prediction and calculation of various parameters such as pKa, log P, and log D.

The measurement and modelling of pharmacokinetics in skin and liver including identification of structure activity relationships based on physicochemical property analysis.

We mainly engaged in the plants and soil components,involve water-soluble, About us research work please see: http://www.cnklp.com

What I am trying to study are the molecular models of biochemical compounds, specifically hormones and neurotransmitters. I want to go into pharmaceutical development and these products here are helping me become very familiar with viewing and modifying compounds

molecule visualisation

I'm working on new molecule for nonlinear optics application, more specificaly, biradical molecules that can potentially present an important second hyperpolarizability. I'm theoretical chemist, doing calculation on Gaussian09. So i need a software to represent molecule in 2D, notably for presentation (meeting).

i have just applied to a research program and join the research group of organic chemistry. i am still an undergrad student. I want to apply to get the software that i hope it can help me with my research work so that i can work more effectively.

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I want to investigate the potential of in-house newly synthesized compounds to influenza virus. I need a software to prepare compound structures and summary their chemical properties.

I am a student at Sun Yat-sen University, recently studying the ADMET properties of drug molecules. I use the ChemAxon's product and find it to be quite suitable for my work. Hope to get a license. Thank you.

I'm working on chemical probes to understand the biology of a protein called gamma secretase, which makes the toxic abeta peptide. I plan on using the Chemaxon software to analyze compounds we have made to guide development of future compounds.

I am teaching general chemistry, organic chemistry, analytical and food chemistry in my department. I am going to use this software for structure drawing.

I am a PhD student. My thesis project includes the chemical evaluation of Psychotria species. I intend use the softwares to draw structures, research for IUPAC nomenclature and performed physicochemical calculations.

I want to use it for the class document creation of the chemistry at the integrated support school.

pharmacophore

I want to learn about this software because need to construct molecules for didactical purposes. In classroom stay more easy to pratice chemistry without to need lab, 'cos reactions, ressonances and many others effects we get in our laptop. Best regards. Janete

Integration of Marvin into a mysql database handling of chemical structures (import/export to other programs). This part will serve in the general framework of the development of a recognition routine for NMR spectra in the recognition of natural products. With the intetion of non-commercial distribution /hosting on university web sites. Collaboration with University of Graz/ Dep. of Pharm. Chemistry.

I am research the structural and functional relationships of polysaccharides called carrageenan. These polysaccharides have a wide variety of properties dependent upon their chemical structure. Furthermore, the additions of various co-solutes, such as salts or proteins, can also greatly affect the properties of these polysaccharides. The Marvin suite programs would be extremely helpful to my research as they would allow me to draw out the structures of the different forms of carrageenans, so that I may more easily demonstrate in my thesis and publications how the structural features present in the molecules effect the abilities of these polysaccharides to form gels.

My teaching involves drawing chemical structures to support classes on protein structure, chemical modification, enzymology and biochemistry. My research involves protein crystallography, drawing chemical structures of ligands and structure-based drug design.

Our general interest in teaching is to reinforce the quality of teaching chemistry by introducing software which makes easier the manipulations of chemical concepts. In research, we are interested in the properties of molecules which caracterize the african traditional herbal medecine

I am working on muatgensis of fungal protein. I always need to know and make chemical structures of the molecules, mainly organic compounds and drug molecules. So, I need a software by which I can make molecular structures and reactions easy to draw and analyze.

I will be using this to better enable me to teach General, Organic and Biochemistry.

I will use this for my PhD in Chemoinformatics. I will use this database to draw some structures for my thesis. many than

I am working on epoxy/clay nanocomposite. For technical reports I need to draw the chemical structures of various epoxy/hardeners. So, I need the license of MarvinSketch. Thank you Salah Hamim

Annotation pipeline use chemAxon

I am currently involved in the determination of chemical structures using easy and accessible tools for third world countries. I hope to be able to do this using tools like yours as it's currently very expensive to send my samples to far away countries. This work will show the possibility of carring out such research in third world institutions.

Master completion project in Bioinformatics.

General drawing of chemical structure on a MacIntosh platform. Research is primarily in polymers, organic chemistry, and nano-materials. Research group site: http://www.chemistry.mcmaster.ca/adronov/Adronov_Research_Group/Group.html

Preparation and characterization of new fluorescent nanomaterials

Research and teaching both in the area of Green Organic Chemistry. Trying to establish a common structure drawing package for staff, undergraduates and postgraduates to use interchangeably when submitting reports, manuscripts examination papers etc rather than the fragmented current position with some staff purchasing ChemDraw, most students using IsisDraw and/or Symix, some others using different packages. Marvin looks to be a good general purpose package for all applications.

develop Visual Analytics methods for specific tasks in BioChemical Research

I am studying the activation and reaction specificity of lipoxygenases – enzymes, that catalyse very specific peroxidation of fatty acids. I would need MarvinSketch to produce publishable visuals that help to explain the catalysis mechanism.

Following are the aims 1) To understand the functioning of the software 2) Recently the software was used in development of database for Hsp90 inhibitors. Our main aim is to understand the 2D quantitative structural chemistry of heat shock proteins from P.falciparum. Since there are lots of Hsp90 inhibitors available with number of recorded scaffolds it is very difficult to decide starting point for PfHsp90 target. By using the JChem for Excel we would like to first understand the basic requirements for a molecule to have Heat shock protein from p.falciparum as a target. I have used Accelrys applications for my previous research activities. But due to recent known utility of your JChem software for understanding of Hsp90 protein it motivated us to try for your user friendly tool for this small start up activity. Since, we are academic organisation and utility is straight forward. We request you to kindly provide us an acadamic licence so that we can propagate the use of this software in our institution. And may be by using this we may also be able to help you to publicize in India.

I have been and am continuing a research project utilizing capillary electrophoresis to separate mixtures of polycylic aromatic hydrocarbons. I use a variety of native and derivitized cyclodextrins in my running buffer to induce a separation of neutral polycyclic aromatic hydrobarbons (PAH). The PAH will partition in and out of the cyclodextrin cavity which causes a variation in PAH migration time. Having access to a cyclodextrin stucture and interaction database will allow me a method to predict component interaction with differenct cyclodextrin. I feel that this database will be a very useful tool for my research.

I currently work on synthesis of polymer-drug conjugates for the treatment of prostate cancer. I primarily would like this software to aid in prediction of logP for different substituents that I will conjugate to these polymers, as they may affect the physiochemical properties of the polymer.

I'm a researcher doing molecular modeling, including QSAR/QSPR analysis, quantum chemical and molecular dynamics calculation, etc. I foresee main uses for Instant JChem that includes calculator plugins (usable for QSAR modeling) and molecular structure visualisation, standardization, and analysis tools. I would also like to test JKlustor software for the analysis of complex data sets.

Nowadays I am taking a two year Master course in Bioinformatics for Health Sciences in the Universitat Pompeu Fabra, Barcelona. During the subject of Computer Assisted Drug Design it is required this software. For these reasons I am applying for your license. Thank you for your attention.

I am teaching about physico-chemical properties (pH, aw and pOR) of bological compounds such as amino acids or peptides and the link between these properties and processes My principal topic in reseach is on the prediction of these properties and I need some data (not in litterature) on pKa's

I teach classes in inorganic chemistry. Writing well-organized lab reports is a big part of the class. One problem I've noticed is that students often will hand-draw their hand draw their chemical structures rather than use a chemical drawing program. I plan to incorporate instruction in using your software into the lab portion of the course.

This software help me to show to my class how to assembly an organic molecule and your visualization.

I am automating the use of JChem programs to create a scientific analysis pipeline to be used by another lab connected with my organization. The pipeline includes use of react, standardize, jcsearch, and cxcalc.

Drug design. Docking.

Develop a free and public adenosines database to be used as the primary source for doing QSAR models to validate the activity of new discovered molecules by our research group. ChemAxon software will be used to do cleansing of the structures.

Introduce an Alternatives to students.

I am doing research with Dr. Lindsey Davis in organic methodology. I am currently working on a Bronsted catalyzed reaction with imine ene's. I am working to have enough research done to be able to publish my research in the Journal of Organic Chemistry. I am an ACS Biochemistry major and I have many classes and directed studies that would also benefit from having Marvin Sketch as a tool to better my academic performance and research.

I am currently a Master student working on a project: peptides and proteins penetration through the skin (particularly 5-aminolevulinic acid).

-Use caculator plug-ins to calculate properties of drug compounds in the DrugBank database. Drug bank provides a SDF file for approved FDA drugs. -I would like calculate various properties and use statistical methods to investigate the correlation between these calculated chemical properties and reported adverse drug events.

I am a PhD student and I work currently on Applied Thermodynamics. I want to predict some pKa values of several molecules of interest in my PhD thesis. Best regards Oumar

My research is focused on drug development.

Field: First Principle Calculation using DFT and Time Dependent DFT theory Aims of using Marvin: To view and construct molecules as the input for the following first principle calculation.

Some of my research is examining the diffusion of small ions and molecules in gel materials. I'd like to use Marvin Sketch and other add-ins to draw images of those molecules and look at calculations of molecular dimensions and geometry. I'm hoping this will help provide some insight into the diffusion behavior I'm observing experimentally. My goal is to publish results in peer-reviewed scientific literature. This is strictly academic research, I have no commercial interest here. Thank you very much for your consideration.

My research uses computational metabolic simulations for drug molecule production. Marvin is used in several aspects of the simulations to visualize the molecules, as well as to obtain predominant-ion structures.

I need a program to help with drawing, modeling, and naming molecules.

about ligands identification

Training in chemical database search

teaching organic chemistry for students of environmental sciences, including structure drawing for presentations, obtaining data from databases, getting used to various structure formats, molecular descriptors, perhaps QSPR/QSAR work

My research project involve metabolite pathway design using glycerol to generate higher value chemicals. I need to use ChemAxon to give assistance to use a metabolite pathway design software called "Metabolite and reaction inference based on enzyme specificities". ChemAxon is one of the requirements to run this software, which is very important in my research.

I a working with membrane interaction of small molecule with model mebranes. I would like to use you software to estimate properties of these

With using of the models of the acute normobaric hypercapnic hypoxia (ANHH) and acute normobaric hypoxia without hypercapnia (ANH) some parameters of impulse activities of somatosensory cortex neurons are studied in experiments on rats. The new aminothiol complex substance composed of zinc(II) and NacetylLcysteine— pQ1104 (50 mg/kg) is used for the brain protection. The studied substance showed high effective antihypoxic activity in the brain neurons during all stages of both ANHH and AHH. The average active surviving time during hypoxic status was prolonged in 2–2,5 times in comparison with the control groups of rats.

Doing a research work at the Department of Molecular and Biology Physics of MIPT. In sammary, I study the hepatoprotective activity of new thiazolo[5,4b]indole derivatives, containing isothiourea group in the structure and possessing antihypoxic properties.

teaching chemistry

I'am a Chinese Ph.D in medicinal Chemistry. The main studies are researching in the synthesis of many new bioactivity compounds. So, i need an advanced chemical software to help my research work. Thanks!

We are working on biologically active compounds containing amines functions, thus it is very important for us to know the species at physiological pH for the in vivo tests

My research work focuses on Free energy Molecular Dynamics Calculations. I would like to apply for academic research in order to obtain complementary data used as input of my simulations. Furthermore I have a lot of data in excel spreadsheet and this software would be quite usefull. Thanks in advance Nuno Garrido

My main research subject is molecular modeling

Ligand-protein binding studies. Compiling an electronic database of compounds tested and results from experiments.

To create the database of our compounds

Implementation testing in Czech Republic. Member of department of Allardyce Alex

I am currently studying Organic Chemistry at the University of Central Florida. I am a Forensic Science major and a Chemistry minor. I currently am working on researching trace evidence and your program would be a great help.

Generation of enzymes for use in Antibody-Directed Prodrug Therapy (ADEPT). We make modified substrates for proteins which are used to treat Cancer. Knowledge of how specific substrates bind within proteins is essential to developing specificity for catalytic activation of non-toxic prodrugs. The prodrugs are activated only once they are bound within modified proteins at tumour sites. We want to model new small molecule ligands within proteins but need to generate coordinate files for such ligands as the first step in our research. Hence the need to energy minimize ligands with this program.

My research deals with developing new methods for virtual screening based on support vector machines. Current research is aimed at anti-HIV activity: building models and screening. I' m going to use your software for database management and canonization and for teaching.

I will be desrcibing the features of a chemical compound in a class.

i'm searching on essential oils and terpenes and i need to draw molecules to publish my researches

I would like to use this softwer to draw chemical structures and calculate their logP and PSA values.

For analyze molecular stucture

In our laboratory we perform a broad spectrum of computational studies aimed at understanding the structure-function relation of members of relevant protein families such as GPCRs and Ras proteins. We are currently engaged in virtual screening campaigns aimed at identifying new inhibitors to target proteins such as RhoA in pathological contexts. In this respect, an accurate estimation of ligands properties, such as pKa, is of great value. Hence, we expect to benefit a lot from the usage of the ChemAxon Marvin packages.

My research deals with development of novel approaches in chemoinformatics. It covers the use of advanced machine learning techniques in SAR/QSAR/QSPR studies. I am going to use the chemaxon software also in teaching.

The research interest of our group is focusd on theoretical study of reaction mechanism by use of DFT calculations. We need a software to handle the conformer search while locating all plausible intermediates and transition states. It is thankfull that you give this software open to researchers.

I work on the IUPHAR receptor database as a curator and would like to use your software to convert chemical structures for transfering information between files.

I work on drug development and diagnostics for Alzheimer's disease and other neurodegenerative disorders. I am interested in using this software for calculation of both established and novel compounds that we may develop in order to help us understand what these compounds will do when administered to transgenic mouse models of AD and also in cell culture studies.

To be used in a Molecular Architecture Class. Students are to select an organic molecule, and give a structural representation and characterization of the molecule. The student is also required to depict the impact of the molecule has upon society in general.

I wish to go for teaching profession this will very much helpful for me to update myself and for my students in computer drawing tool for chemistry structures. It has vital drawing tools to draw , save in several formats and also work in 3d space .it will very much helpful for my carrier.

I am currently focusing on ligand design including de novo design and virtual screening. Your software can greatly contribute to my research for similarity search and clustering regarding the small molecule databases and the calculations regarding the properties of ligands.

I'm doing research for a professor at Berry college. I need this to be able to present research I have performed.

I wish to use ChemAxon's JChem library to assist with calculation of molecular fingerprints for use in small molecule drug discovery relating searching and molecular comparisons. I intend to develop novel tools and techniques for small molecule discovery as part of my doctorate dissertation research.

We will use the software on our chemical infirmatics, computer chemictry, structural chemictry practical cources as well as for the preparation of the graduate work (theses)by our students and postgraduated students

My PhD research is about the study of the DNA gyrase, specifically the subunit B. DNA gyrase is a well-established antibacterial target. Its function is related to DNA replication, transcription, and recombination. Two subunits, GyrA and GyrB, form a functional heterodimer A2B2. The A subunit of DNA gyrase is involved in DNA breakage and reunion while the B subunit catalyzes the hydrolysis of ATP. DNA gyrase introduces negative supercoils into relaxed closed-circular DNA. This is an energetically unfavourable reaction depending on ATP hydrolysis. Inhibitors of GyrB bind to the ATP binding pocket in the N-terminal domain of GyrB and block the access of ATP which is the source of energy. Consequently, the enzyme loses its activity. I use modeling techniques as well as QSAR to study the enzyme and its possible inhibitors with the aim of designing new inhibitors. This package would be very useful to study the protonation state of the ligands

I work on developing a new flexible protein-ligand method and I would to use your softwares for my research. Thanks, Basak

Research aims: To draw and model cholesterol and cholesterol-like molecule.

The software will be used to draw biosynthetic pathways involved in lipid metabolism.

i want to study computational chemical to teach my dtudent so I need this software

we are woking on new molecules

major in organic chemistry and medicinal chemistry as doctoral course and teaching organic chemistry and spectroscopy for under graduated students in Korea National University of Education.

1.Sintez and study of fluorinated organic compounds 2. chemical technologies for quantum electronics 3.sintez and study of new dosage forms, and biologically active compounds 4. development of separation technologies and recycling of isotopes

I am a first year Ph.D student in chemical engineering at Arizona State University. My research, specifically, focuses on polymer-mediated gene delivery for cancer cell ablation used synergistically with other treatments. Based on the high throughput drug screening required in our laboratory to obtain chemotherapeutic agent candidates for our synergistic treatments, it is absolutely necessary to run a "pre-screen" in order to narrow down the number of drugs screened experimentally. One important aspect of my pre-screening is to estimate the pKa values of particular amines in complex drug molecules and I have found that the Marvin Calculator through ChemAxon sufficiently estimates the pKa values of some of our preferred molecules. I would like to have continued access to this calculator, as it will greatly enhance my ability to avoid wasting unnecessary resources (including time) on screening thousands of drugs, when I can use the software to narrow this list down to tens of drugs. I appreciate any consideration, this would be a great assistance. Thank you, Matt Christensen

I would like to assess the capabilities of the ChemAxon software, especially Marvin and Instant JChem, for use in my teaching and research.

COMPARE MOLECULES TO ANALYZE THEIR MOLECULAR DIVERSITY. SOFTWARE WILL BE USED IN B. TECH. TEACHING OF DRUG DESIGN TECHNIQUEs AND CHEMOINFORMATICS COURSES.

I need these softwres to prepare my own chemical database. Please help me about this. Thank you.

The research is aimed at drug development for the treatment of tuberculosis. Medicinal chemistry, computational simulation, crystallographic analysis, and biochemistry assay are involved in this research. Due to the large number of drug candidates under development and complexity of searching and tracking small molecules, a simple, general method is desired for molecule library management. The SMILES code based products of ChemAxon is one of the ideal options. The software package will be used in parameter calculation, structure based query, and establishing a preliminary compound database.

PhD student currently under the supervision of Dr Bim Graham, at the Department of Medicinal Chemistry. Project is organic chemistry based where we are exploring lanthanide ions as part of artificial nucleases. Software will be used for structure exploration and diagram production.

I intend to use it to evaluate the metabolism of small molecules with specific interest in metabolites that may interact with lipid membranes, second messengers, and phosphatases.

Every year I keep a course on Drug design for 4th-year students of "Chimica e Tecnologia Farmaceutiche", at the Faculty of Pharmacy. This course consists of 24 hrs of lessons and about 32 hrs training on PC. At the moment it is based on data analysis (MRA, PCA, PLS) and some molecular modelling, but I plan to introduce some chemoinformatics. I would like to evaluate your products from this point of view.

Hello. Being a Biochemistry-Molecular Biology Major, I am looking to have a supplement to the courses I am taking (or will be taking). Things such as reaction diagrams, electron transfer, bond lengths, 3D visualization, and stereochemistry are all things made easier with this software. It combines plastic models with the resources available. I believe there will be a lot more features than what I listed which will help me succeed in my courses and the research I will have to do before I graduate. Thank you for providing such comprehensive software available to the public.

I am teaching classes covering general chemistry and organic chemistry. The ChemAxon programs would be useful for preparing lecture presentations and exams where chemical structures are needed.

To use ChemAxon for cheminformatics and database searching.

Nanoscience, Analytical Chemistry

Development of drug and gene delivery sysntems. My research focus on the design of novel liposomes formulations, polymer micelles and other polymer base delivery systems.

I main research project is about the synthesis, characterization and functionalization of magnetic nano particles.

I am carring a research on investigation of retention mechanism in HILIC. It involves molecular descriptions as a tool for evaluation.

Dear sir/madam I am working as a research student at JNU,New Delhi. In order to carry my work forward I need the academic licence of ChemAxon. I haven't got the university email id right now.but in due course i can avail it . i have mentioned my university website and the dept. i belong to. kindly accept my request and provide me the licence for my research activity. thank you with regards suvakanta barik

Nanoparticles synthesis and characterization. Software will allow me to visualize the structures more clearly. Thankyou

i have teaching for pharma students in chemistry software like chemdraw chem sketch and marvin sketch so i need the academic license to facilitate the student knowledge.

I am working in drug discovery field. I got the compounds synthesized by the chemists and analyse IC50, EC50, and CC50 for them. I have some background on Chemistry and wish to do SAR to improve the inhibition effect of the compounds. The work is all academic since I plan to write the thesis regarding to this work. Please let me know if you need further information about myself.

Analyzing TimTec ActiProbe10K zebrafish screen data. We developed new assay to analyze trace elements in biological samples.

I have synthesized a compound and want to determine the computational LogP value for it.

organic chemistry lab course requires chemical drawing

Research of structures for LC-MSMS analysis, protonation etc.

I am Ritesh Agrawal. Basically I am belong to Dabra, District Gwalior, Madhya Pradesh, India, I did Post graduated degree as Masters in Pharmaceutical Chemistry, Poona College of Pharmacy, Bharati Vidyapeeth University, Pune, India. Now I am pursuing ph.D in chemistry, I wish to do work on QSAR and drug design. I had hand on experience in many computational software like Exposure to various Informatics related software’s like Chemoffice-8, ISIS Draw 2.4, TSAR-3.3, Vlife MDS (Software for Bioinformatics and QSAR in Drug Design), QSAR-plus: 2D & 3D Property Based QSAR and Activity Prediction, ChemDBS: Searching and Managing Compound Database, MolSign: Pharmacophore Identification and Search, LeadGrow: Combinatorial library generation and screenings, Proviz: Molecular Surface Property Visualization, Grip Docking G-QSAR Combine Analysis k-NN MFA (Parent Field of COMFA).

The use of the software will focus on predicting properties such a Pka with a view of screening molecules for inclusion in co-crystallization studies.

I learn to buidd a chemical database on Traditional Chinese Medicine, and find your excellent software which could operate compounds as i want by examples. i am trying to applicate for a license for further study and development

I am setting up a test server for undergraduate organic chemistry students. I will be installing Ace Organic 3.0 from Pearson Publishing. It requires JChem and Marvin.

I am currently doing research on protein kinase inhibitors. I am responsible for the coordination and supervision of research internships for undergraduate students at the pharmaceutical institute of the University of Tuebingen. Therefore, I require a license for software which allows to draw chemical structures and do simple calculations (i.e. logP, charge, pka, molecular surface and so on). Since the Marvin software package seems perfectly suited for my teaching purposes, I am applying for a teaching license. Kind regards Matthias Gehringer

Our research is focused on the discovery of pharmacological tools or drug candidates by virtual and high-throughput screening. The proteins we want to target with small molecules are involved in the epigenetic regulation of cancer. To efficiently handle the large amount of data produced by our virtual screening and HTS methods, to visualize the chemical structures and to calculate the compound properties for our database, we would urgently need your software. Since we have the only academic HTS robot system in Austria and a growing number of academic collaboration partners, your software would significantly facilitate Austria's academic drug research.

Studying the degradation kinetics of an antiviral drug. So need to use this software to draw chemical structures and predict pKa of the products. I use a macbook pro so need this software for my personal computer.

The research is in organic Systheses

Research in medicinal chemistry, mainly CNS but also cancer. At this time I am particularly interested in predicting log P values.

I want to use your pka plugin to determine the protonation state of some metabolites and possibly include your library on a GPL software that I am developing.

Building synthetic pathway algorithm to discover unknown enzyme catalytic interactions. ChemAxon software will be used to convert SMILES generated by the algorithm into unique SMILES for comparison.

Classified.

We will explore the potentail function of biphenyl dioxygenase to metabolize various chloronated biphenyl or derivatives. In order to obtain the goal, we need to engineering the protein or look at the problems from the ligand's viewpoint. Therefore, your software should be very helpful on this.

I am an assistant professor in the 'departmento de Ciencia de los materiales' of the 'facultad de Ciencias Físicas y Matemáticas' at the 'Universidad de Chile'. I need this program to draw the structures and figures for my powerpoint presentations for my courses

I am currently a phd student. My research is in the field of molecular dynamics simulations. So far I focused on protein-protein interactions. I my start a project about small molecule docing to proteins and I would like to use Marvin to generate models of small ligand molecules. I hope you can support me with a free research licence.

As the manager of the Laboratory for Molecular Simulation at Texas A&M University, I provide support for researchers on campus who would like to incorporate molecular modeling into their researchers. At the moment, I do have a research project specifically for your software but I would like to have a better understanding of your software so that I may make proper recommendations to other researchers on campus.

I want to take maximum benefit of facilities available, and want to enhance my knowledge via literature and research work. And will give the exposure of new techniques and technologies to the coming generation. I will prove myself a good addition in the world of research.

I am a student and I am going to use this program for learning purposes.

To use it as database to handle a small fragment library that is going to be used for X-ray crystallography.

Structure-Based Drug Discovery (BMB 6000) Course director • Stan Watowich (Dept. of Biochemistry & Molecular Biology) Schedule: • 3 classes/week • 2 hours/class • format will include both lectures and interactive computer labs Target students: • graduate students • medical students • researchers with a background in biology, chemistry or computational sciences Background required: • basic concepts in chemistry and physics • basic skills in scientific software Overview: The drug discovery process requires a combination of different disciplines with the ultimate goal of bringing to the marketplace a drug that can treat health problems. However, the current experimental strategy of drug discovery and development is expensive, inefficient, and lengthy. Structure-aided drug discovery constitutes an advantageous strategy to improve the drug discovery process with less investment of money and time. Using didactic lectures and computer-based interactive projects, this course will provide an in-depth introduction to the theoretical and practical aspects of structure-aided drug discovery. At the completion of this course, participants will have become skilled in applying the software, databases, and concepts necessary to independently initiate a computer-based drug discovery project. Learning objectives: • learn how to manipulate chemical and target databases to extract information • understand the molecular concepts of virtual docking and its applications • develop skills in using common programs in virtual docking as applied to specific biological problems

We works on isolation and purifications of new natural products and need a software for calculating logP and other physicochemical parameters.

Academic research within chemical biology

I want to do research in the nueronal network

I teach Organic Chemistry and Lab Courses for undergraduate and Graduate Students. research in New Metodologies in Organic Synthesis specially in Ionic Liquids

Coordination Chemistry in the field of bioinorganic research. I just want to try this application to design inputs for calculations.

I’m using Marvin Beans for educational purposes in university, like visualization of molecules in 2D/3D in class. Furthermore I’m using it to create molecules for handouts and to visualize molecules for myself in order to learn them.

I would like to use this software to determine the charge and pKa of certain residues in cell penetrating peptides in order to investigate and possibly predict the differences in uptake by cancer cells.

chemical analysis

Undertaking a three year PhD Studentship in the area of PET chemistry and synthetic organic chemistry. I require this software to aid in my PhD studies.

I need this program so I can design and execute my doctorate.

Antioxidant studies: • Conducted the antioxidant assays for the synthetic compounds as well as natural products, • Studied the QSAR studies for both the group of compounds to know the parameter involved in the antioxidant properties. Cell culture studies: • Studied the glucose uptake activity of both natural phytochemicals as well as synthetic compounds with two different cell lines (L6 myotubes and 3T3-L1 adipocytes), • Studied the effect of all these compounds on the differentiation of both the cell lines, • Did effect of all these compounds on the cellular ATP concentration with HPLC method, • Studied the effect of all these compounds on the expression of genes which is involved in glucose uptake by the cells and some down regulators of insulin pathway. Animal studies: • Studied the interaction of phytochemicals with commercial oral antidiabetic drugs on the plasma glucose level, lipid profile, antioxidants status in the animal model (rat), • Evaluate the modulation in the insulin cascade at gene level, • Anatomical studies of various organs and the beta cell regenerations.

I am investigating the chemical constituents of medicinal plants of Native American tribes of Southern California. I would like to build a database of the compounds found in these plants, for which I plan on using Instant JChem and possible JChem Base. This database will be stored on a central lab server so that my research students can access it and add new compounds to it from anywhere. I would also like to offer my students the use of the Marvin programs (sketch, view, space) in my classes that I teach so that they can have access to chemical drawing programs without having to pay a hefty fee for a program they may only use a few times. I expect to have students using the Marvin programs in my Elementary Organic Chemistry and Introduction to Biochemistry courses.

I intend to use this software to study the relationship of binding affinity between glycans on influenza virus surface and glycans on human epithelial cells. In order to build the glycans, I will need this software to construct the chemical structure of each glycans. Then, I will realign the glycans with the influenza viral protein to check the infectivity of influenza with glycans has on human.

For teaching Quantum Chemistry and Cheminformatics and for computational chemistry research

We'll take use of Marvin to calcualte pKa and logP for bundle of chemicals.

student

Chemical courses

As an assistant researcher in the Wang Laboratory, I will be utilizing your software to generate a small molecule library and will then screen this library using docking software to narrow down target molecules to be synthesized. I already have the free trial but as I work through designing this library it is apparent that the full version would be very helpful, especially in order to access the Markush enumerator.

My aim is to find an antimicrobial organic compound in celery seed against Helicobacter Pylori or against a strain of Streptococcus. The usage would be to draw the purified compounds once it's gone through some testing via NMR and mass spectrometry.

One of the research fields at lab is using HTS for identifying new bioactive molecules; these bioactive molecules are used by academic research teams to better understand biological processes. I will use the MarvinBeans API in a software called TAMIS developed by our team in collaboration with the GIPSE team. This API is used to visualize molecular structures.

I am currently finishing off my Master thesis. I did alot of pKa work but have been unable to find software that can predict what the pKa value should be.

I'm a master student pharmaceutical sciences working on my thesis. I would like to use the program for calculating log P and pKa

pKa estimation of ligands

I am doing a PhD in Medicinal Chemistry. My aim is to find inhibitors for a particular biological target protein using molecular docking software. I would like to use Instant JChem to record details of all the molecules that I, or other research groups, have tried. Instant JChem's features such as the ability to automatically calculate log P will speed up categorisation of the inhibitors, and the ability to find IUPAC names quickly will help with literature searches. When my modelling study has identified suitable inhibitor molecules, I will attempt to synthesise them, and test them for biological effectiveness. This is non-commercial work and I am not sponsored by any company or organisation.

I AM DONING PhD in nanotechnology, for my research work i need this valueable tool for drug design..please provide me an academic licence.

I would like to use ChemAxon software to calculate the pKa and partition coefficients of compounds we are developing for the treatment of neurological diseases.

To experiment and to research the class of pharmacology.

For me is very useful, as a student of chemistry, power use softaware like this

chemoinformatics

I will be making analogs of pentamidine for treatment of myotonic dystrophy and would like to use this software to predict the log P values of candidate structures.

I am researching hydrogen transfer catalysts, particularly iridium complexes. I also plan on testing these complexes for ability in dynamic kinetic resolution. To accurately depict these complexes when writing up my research, I need a proper drawing package.

to know about software and to use it in my research

My main interests involved in the study of drug-receptor interactions, and in particular I am responsible for the design of new anti-HIV (RT, gp120, protease, integrase), active molecules on the G-quadruplex DNA, drugs, selective COX-2 to anti-MAO.

Screening of small molecule libraries, evaluation of combinations of compounds on growth and physiological properties of cancer cells.

RNA has emerged as a prospective drug target for a vast range of diseases. However due to RNAs distinct chemical and structural characteristics, existing drug discovery tools optimized for protein targets, have largely been unsuccessful in producing novel small molecules that target RNA. Prevalent screening methods are unsuitable for RNA as it generally lacks the required catalytic activity read out. Furthermore RNA has flexible binding sites precluding the causal relationship between strong binding and inhibition of activity. Computational methods including molecular docking can overcome some of these limitations. However flexible RNA structures can adopt very different conformations on binding small molecules, and such large changes oin structure can be difficult to model computationally. Compounding this difficulty is that current force fields remain underdeveloped and tested for polyanionic nucleic acids in which complex electrostatic interactions are prevalent. Accurately capturing these interactions is crucial to determining precise free energy calculations of binding. We have developed a model of force field extension that allows for the same charges and force field parameters used for the receptor to also be used on the ligand. This greatly improves the accuracy of capturing interactions between receptor RNAs and potential drug-like small molecules. We plan on utilizing the ChemAxon software package to assist the processing and analyzation of small molecule drug targets using our computational docking software. In particular we intend to use ChemAxon in the preparation of ligands such as assigning hydrogen atoms in the appropriate pH. In addition we are interested in examining the properties of novel and existing small molecules such as number of rotatable bonds and soulvability.

I teach a number of courses from general chemistry, physical chemistry, to courses like instrumental analysis. The use of software would support those activities. My research use is in the synthesis of polymers and characterization of polymer blends and copolymers. Use would primarily be in the area of monomer synthesis support.

Our research aim is the evaluation of the functions of food and natural products. We hope to use the applications for the determination of properties of food relating compounds.

My research focuses on developing a C-11 or F-18 radiolabeled phosphodiesterase 5A inhibitors for in vivo visualization of PDE5A over expression in cardiac patients with positron emission tomography. My work includes organic synthesis of precursors for radiolabeling, radiolabeling, preclinical evaluation of this tracers in small animals with microPET and when found promising to conduct clinical studies.

As a mass spectrometer operator and research assistant I am required to present posters, seminars and papers. Currently I am involved in the analysis of synthetic chemicals, the analysis of potential medicinal compounds as well as other biological, medicinal and chemical compounds.

Currently I am involved in proteochemometric modeling (PCM). This technique creates single output variable models for datasets comprising multiple targets. A further descriptions and publications in the field can be found on http://www.gjpvanwesten.nl

Computational prediction of adverse drug reactions.

Teaching undergraduates in first year Organic Chemistry to draw structures on the computer and evaluate structures.

During the past five years I have been teaching a cheminformatics class. Until now, however I did not find the ideal software to use in this class, where I teach basically the use of several softwares for first-year students in our faculty of chemistry. Our teaching program includes, among other topics, an introduction into the most common formula drawing softwares, which is quite dificult due to the lack of good freeware in this area. Usually, I applied Chemsketch which is far from good, because we run our computers with linux in the teaching lab and chemsketch needs a windows emulation, which caused some serious trouble with our system administration. Another important topic is the use of Excelsheets (or openofficesheets) in the analysis and storage of chemical data. In the field of research, we plan to set up a small database containing medicinal plants from our region. Inicially, the data will be taken from literature. On a second stage, we intend to start our own collection of medicinal plants and will extract and analyse the secondary metabolites (mainly phenolic compounds, alkaloides and terpenes) present. This project will be partially integrated in the biochemistry master that recently started at our campus in Uruguaiana (http://cursos.unipampa.edu.br/cursos/ppgbioq/ - unfortunately this webpage is only availabe in portuguese) and we will intensify our collaboration with the group of Prof. Wessjohann at IPB-Halle (http://www.ipb-halle.de/en/forschung/natur-und-wirkstoffchemie/)

I am unsure if our organization qualifies. We are a 501c3 education IRS-approved non-profit. I will be using the software to check and view mol files that we use in our academic educational project. Your documentation uses both the term "educational organization" as well as "educational institution". We qualify as the first, but not the latter. If we don't qualify, let me know the price for two users, I was unable to find a way to purchase a license for the IUPAC naming plugin on your site.

molecular motions in crystals

The aims of my current research are to design and synthesise novel drug-like compounds that will perturb a protein-protein interaction. The protein-protein interaction is a possible target for cancer therapies and the research is funded by CRUK. Lead scaffolds have been identified from in silico and in vitro screens. In order to further optimise the drug molecules, JChem will be used to analyse the current data set to rationally design new sets of molecules. The new molecules will be screened in silico and in vitro in order to assess any optimisation.

building screening collections with improved performance depends on efficient use of synthetic organic chemistry resources, these studies illustrate an important quantitative framework to help prioritize choices made in building such collections.

I am a third year undergraduate student studying for a BSc (Hons) Natural Sciences degree with the OU. I am looking to download the Marvin software to produce high quality structural diagrams for my dissertation paper on multinuclear Pt complexes as anticancer drugs.

I will use the software to handle molecular files.

I am student, studying for teacher profession. So i hope this software can help me learning by demonstrating chemical molecules and their characteristics.

My current research is about investigating transition metal complexes which are structurally similar to the active site of the Fe only hydrogenase enzyme for electrocatalytic hydrogen evolution activity. In this research I carry out extensive modelling of my systems computationally as well. I would like to use the ChemAxon products to schematically represent the various structures involved in the catalytic cycles of these systems. Please feel free to let me know if you need to know more! Thanks!

Lipophilicity, QSAR, TLC, Newly synthesized compounds,candidate for drugs or other biologicaly active compounds

The work we do is highly collaborative and multidisciplinary and we have wide-ranging interests that go way beyond conventional crystallographic research, however our work can broadly be split into three overlapping themes: 1) National Crystallography Service (www.ncs.ac.uk) This national centre provides data collection and crystal structure analysis for the UK chemistry community. This involves a dedicated expert team employing cutting edge techniques and the use of very high-powered laboratory diffractometers or the UK synchrotron, Diamond. 2) Structural Chemistry We have an interest in determining the mechanisms of solid-state reactions and transformations and use a variety of diffraction and physical characterisation methods for this. Other work focuses on discovering and investigating structure-property relationships, the determination of charge densities and their properties and 'value-added' quantum mechanical calculations to compute properties from crystal structures. We also collaborate with other disciplines in a number of areas such as macromolecular crystallography (Biology), crystal growth (biology) and CT imaging (Engineering). 3) eResearch Our work in this area is based around data management and the structuring of chemical data and information at the point of its creation. Data in this form are then used in informatics, authoring, discussion and publication-based activities. We are also involved in policy formation, infrastructure design and implementation. This work also impacts on eLearning and we are involved projects concerning the digital education environment. This work is funded through a variety of sources (mainly JISC and Microsoft) and has led us to work with computer scientists, information specialists, librarians, engineers and archeologists. Structural Chemistry Research • Structures under change – the ‘holistic’ characterisation of thermally and chemically initiated phase transitions by diffraction, spectroscopic and calorimetric techniques. • Structural polymorphism, systematics and similarity – the structural and physical property characterisation of large families of related compounds (typically ranging from 10-100) in order to gain insight into the phenomenon of structural similarity. • Solid-state energy calculations – much of our experimental structural work is complemented and enhanced by a whole range of energy calculations on families, polymorphs and intermediates in crystal structures. • Charge density determination – systematic studies of homologous series of compounds to probe the electronic effect on inter- and intra- molecular bond formation and strength. • Crystallisation - systematic, high-throughput screening of crystallisation space and in-situ monitoring of crystal growth processes. • Macromolecular crystallography – the overlap between small and macromolecular crystallography: how both techniques can complement each other experimentally and in structure refinement, particularly with relevance to ‘small macromolecules’. • In-situ process monitoring – the application of diffraction, spectroscopic, imaging and laser techniques to monitoring processes in real time or without disturbance in-situ. eResearch • Chemical Informatics – a knowledge-driven approach to the statistical analysis of the structure and properties of compound libraries. • Data management and publication - the application of semantic web approaches to enhancing the process of experimental characterisation, management of the arising data and also to making that data available in a richly self-describing form so that it may be automatically understood and processed. • Electronic Laboratory Notebooks – developing novel systems for recording, collaborating and disseminating the results and conditions of the entire experimental process. • eLearning – using novel technologies to enhance and enable teaching and learning at any level from school children through undergraduates to researchers. • Outreach - development of novel approaches to introduce and explain chemical and structural science to the general public.

1. Many parameters such as pKa, logP and logD are very important to synthetize of new structures. 2. Structure to Name Plugin is useful for students learning organic chemistry in my class. 3. I would like to start explore data in my laboratory. Thanks for your excellent work.

I teach at the university pharmacy course in the disciplines of Organic Chemistry and Medicinal Chemistry. In these disciplines, the sketch of molecules is directly related since the representation of chemical reactions til the rational design of drugs. The need to introduce the concepts of molecular modeling and structure-activity relationship, including descriptors and physicochemical parameters, is very strong too. So, I was looking for softwares that could give academic support in these areas. I think that all the softwares and tools from Chem Axon are perfect for teaching and research in these areas!

chimiotheque

organic chemistry

student

I would like to try and investigate clustering of ligands and understand something about their binding affinities

To view, organize and analyse small molecule chemical structures and associated data

Research: My research group focuses on the transformation of organic molecules during chemical oxidation and disinfection processes applied in water and wastewater treatment, as well as redox reactions taking place within the ocean surface. As part of this work, we frequently require the use of a flexible molecular structure editor. MarvinSketch seems to be a perfect fit. Teaching: I am the instructor for our graduate level Environmental Organic Chemistry class (enrollment between 10 and 20 students). Key outcomes of the course include an understanding of organic chemical partitioning amongst various phases (e.g., aqueous-organic, solid-liquid, lipid-water); chemical susceptibilities toward reactions with various nucleophiles, electrophiles, oxidants, and reductants, and mechanisms thereof; and the application of linear free energy relationships, or LFERs (e.g., Hammett or Taft correlations), to predicting chemical properties that govern chemical partitioning and reactivities. The course emphasizes particular applications in contaminant remediation, water and wastewater treatment, and environmental exposure and risk assessment. Availability of a chemical structure editor with property estimation capabilities would be a great addition to the class, and much appreciated by the students.

I am researching the degradation of organic compounds by earthworms.

I want to use Marvin as a tool to find compounds in chemical database.

student

We are increasingly trying to make appropriate use of technology. We require students to do a number of laboratory calculations using Excel. It looks as if JChem for Excel would expand significantly the types of calculations we could ask students to do.

I intend to use this software package to screen peptides and chemicals that I have identified as potential ligands for a G-protein coupled receptor. The idea is to delineate agonist from antagonist based on structure and binding properties.

To look at the structure of compounds from a screening library

environmental organinic chemisty

I am doing various computational studies of small molecule inhibitor of kinases, etc. I do semi empirical, ab-initio calculations, as well as docking studies in my research. ----------------------------------------- I am working as an Associate Professor in the Chemistry Department of CSSS PG College Macchra, Meerut, India. Being a college in rural area we don't have email, facility within our college, hence I am using my gmail address. I use the same email ID as my official address in my various scientific publications. The url of the college is http://cssspgcollegemachhrameerut.org/. Kindly consider it as a special case and provide me license on the is email ID. Thanks, Dr. Pooja Sapra Sharma

an annual chemical experiment contest of HUST has been held in September with the aim of promoting the quality of chemistry experiment teaching, expanding the influence of the practical teaching achievements, exploring new ideas and approaches to improve students’ chemical experimental skills and cultivating their rigorous research attitude, scientific research methods and careful thinking mode so as to inspire further their interests in chemistry experiments and finally improve their innovative capability and cooperative spirit.

We perform basic research on novel biological targets of relevance to the treatment of cancer, including the identification/design of early stage drug candidates. I require the software to communicate chemical structural data to my co-workers.

I teach both the gen chem and analytical chem courses and would like to use the program for many aspects of those courses. First, for drawing structures used in handouts and exams. Second to help students in the gen chem course to visualize the 3-D stuctures of molecules based on their 2-D representations. In addition students can use the program to predict polarity of structures. In analytical chem I would like to also see the students work with the pka, isoelectric point, and major/minor species plugins.

Organic electronics related research. organic solar cells organic light emitting diodes organic thin film transistors Interface between polymers using resonant soft x-ray reflectivity Morphology study of thin polymer films using resonant soft x-ray scattering Morphology study of thin polymer films using scanning transmission x-ray microscopy

I am a teacher for chemistry and mathematics in a secondary school. I often use computer aided teaching. For example, I work with Power Point and Word, where I have to implement chemical formulars and structures (2D and 3D). For this reason I need a software that helps me in this way.

I have done small molecule screen & want to analyze the hit compounds.

One year project performing research focused on: - Synthesis of new brassinolide analogues with potential plant growth promoting activity - Synthesis of steroidal substrates for the identification and characterization of genes involved in the b biosynthetic pathway of cardiac glycosides from Digitalis

Cancer Research

finish my chemistry studies

I am doing a PhD in chemoinformatics and need softwares to deal with chemical data. They will be useful in all the steps of my virtual screening. For instance, I have to prepare databases (cleaning ions, ionization, tautomerization), search into them... My project is to discover new antimalaria drugs, aiming a specific enzyme.

I am a student seeking to better understand the material and desire an easy way to visualize chemical processes. Thank you

We would like to use a software that uses Marvin.

For creating and manipulating molecules in 3D in basic chemistry course

Drug discovery in cancer research.

Novel methods for imaging biological function in vivo and at ultra-high resolution in vitro.

I expect to use marvin for property prediction, and the creation of sd files. My lab does medicinal chemistry so there is a need to correlate biological activity with structure in a file format that is more chemically aware than excel. We also engage in the production of large compound libraries and the ability to generate sdf files of such libraries (eg using reactor) is useful to us.

I hope to use this software in my research for structure generation and for its prediction capabilities.

Biochemical engineering and protein engineering

I AM TEACHING ORGANIC CHEMISTRY AND I WILL BE USING THE CHEMICAL DRAWING SOFTWARE TO MAKE UP EXAMS AND ASSIGNMENTS

I am a Chemistry collage student. Need software to research study material such as chemical reactions

Currently developing new strategies for the synthesis of small molecule libraries

Working on new synthetic strategies for the generation of chiral small molecule libraries for chemical biology.

I am currently doing my internship at the Medicinal Chemistry Department at vrije universiteit Amsterdam, and I will mainly be using the program for the my internship project.

PhD student in organic chemistry. My area of interest is within surface chemistry. I will use the software for my research.

I am interested in exporting structures to Excel from an sdf file. The group designs chemicals for concrete (chemical admixtures). We have codes to combine a very big number of structures in one sdf file, and this package allows us to easily look at various structures and export to Excel.

I require the software to carry out molecular simulations of many body systems. The simulations include optimization and molecular dynamics techniques. I will use the available force fields to calculate equilibrium properties of plant cyclotides.

Study of the migration of additives between food packaging materials and foodstuff, and development of analytical methods for the determination of essential parameters (diffusion and partition coefficient) for migration modelling.

I teach and research in the biochemistry of oxygen metabolism. My specific teaching relates to Drugs in Sport. My research relates to haem proteins involved in oxygen transport and oxygen metabolsim

Our laboratory is trying to develop new drugs against Cryptosporidium parvum. This parasite is a major cause of diarrhea and malnutrition and a potential biowarfare agent. No vaccines exist and the currently approved drugs are largely ineffective. We have discovered parasite selective inhibitors of IMP dehydrogenase and have initiated a medicinal chemistry program to optimize these inhibitors. While the chemistry and biochemistry is performed in my laboratory at Brandeis. We use chemaxon to organize our inhibitors coming from our medicinal chemistry pipeline.

To draw chemical structures for our presentation slides and publication purpose.

I involve with computer aided drug design. Our research aim is to design new inhibitors for malaria parasite using CADD and followed by synthesis and validation. ChemAxon will be used as one of the software in CADD among others. I also teach undergraduates in computer simulation subject, thus this software will be used to expose them with computer simulation. Thank you for your kindly consideration.

My profession is Computational Chemistry .

i want to learn using this software

I am teaching Organic Chemistry I in the Fall 2011. I would like to use MarvinSketch to illustrate the relationship between conformers using both 2d diagrams and 3d visualizations.

I am a researcher at the university of Toronto, who is building a database of over 50,000 environmentally concerned chemicals. The purpose of my database would be for other researchers in my lab group to use the toxicity, accumulation, physical properties and other relevant data as input for their chemical models relevant to their study. My initial plan was to take the data I collected and build a database using Access. However this was very limited in terms of including chemical structures, advanced chemical related searches, and excellent form presentation that in Access would require extensive VBA knowledge. Hence Instant jchem would be my best option to build such a database.

Ab initio study of the interaction between ligands and proteins/receptors. My intention, at this first moment, is to use Marvin Sketch to analyze pka and protonation state of these ligands .

to explore the world of chemistry in a easy way..........

I look into anionic polymerisation reactions in microreactors. The aim of my research is reaction kinetics. For my thesis and conference publications, I need a possibility to visualize reactions and the educt molecules. That is what I want to use your program for. Best regards Matthias Rupp

I'm a graduated student, I don't have yet a master. I'm a student of University of Pisa (Italy) and Scuola Normale Superiore (Pisa, Italy)

I need this wonderful tool for my revision to my finale exams in Chemistry.

The software will be used in the laboratory of Eric Brown (http://brownlab.ca/brownlab/index.html), whose research is focused on the discovery of small molecules to serve as chemical probes of bacterial systems. The software will be used primarily to store, query, and analyze HTS data as well as identify follow-on compounds for purchase.

Im currently writing up my PhD thesis and is looking as small molecules for IgG purification. Im trying to explain some of our results (pH and salt concentration dependencies) and would to use MarvinSketch to calculate pKa values which could support my arguments.

Hi! I am working in a academic project where we are trying to find ligands binding to proteins in a fragment based lead discovery project. We are using biophysical methods to screen 500 compounds for binding to target protein. We need Jchem to use to keep a track of all our compounds in the commercial library as well as all the new compounds we are going to synthesize. thanks Anna thanks Anna

I'm using JChem software for creating databases of small organic medicinal compounds for further analysis, predictions, molecular modeling, QSAR

I work as part of a team at Cambridge University carrying out research into the potential of inhibitors of a protein-protein interaction for the treatment certain human diseases. We intend to use the Chemaxon database software to store biological and other data obtained on our compounds and to share this within our project team (who will be separately registering for the academic package).

A simple and efficient approach for the simultaneous separation and determination of catecholamines and indolamines by capillary electrophoresis with amperometric detection was developed. A fused silica capillary (45 cm × 50 µm i.d.) was dynamically coated with poly (diallyldimethylammonium chloride) (PDDA) modified gold nanoparticles (AuNPs) and employed for the separation of 3-indoxyl sulfate (3-IXS), vanillylmandelic acid (VMA), homovanillic acid (HVA), L-tryptophan (L-Trp), epinephrine (EP), normetanephrine (NMN), 5-hydroxytryptamine (5-HT), tryptamine (TA), 4-hydroxy-3-methoxybenzylamine (HMBA), 3,4-dihydroxybenzyl amine (DHBA) and isoproterenol (IP). The positively charged PDDA modified AuNPs formed a stable coating which significantly improved the selectivity of the solutes via ionic interaction. The effects of separation voltage, buffer pH and concentration were investigated. Under the optimal stacking condition, the eleven bioamines were baseline separated within 20 min in 50 mM H3PO4-Tris buffer (pH 2.8). Compared to UV detection, amperometric detection with a boron-doped diamond (BDD) electrode has been proved more sensitive and effective for the detection of electroactive catecholamines and indolamines. The detection limit is about 1 M for those compounds. The results show that the PDDA/AuNPs-coated capillary with BDD electrochemical detection provides superior resolving power and sensitive detection of electroactive bioamines.

We make use and further develop various computational and theoretical techniques, among others molecular modeling, high-performance molecular simulations, finite element analysis and bioinformatics approaches. For virtually all of the projects, we extensively collaborate with experimental research labs.

I am involved in investigating fermentation optimization of wild-type and recombinant Streptomyces strains for natural product production and their isolation, structural elucidation, and evaluation as drugs and drug leads.

Synthesis of novel in vitro and in vivo imaging agents for the study of systems biology.

I teach a course entitled Computers in Chemistry which amongst other modules covers Chemical Drawing and an introduction to Molecular Modelling. I wish to change the software currently used for the course, and think that the Marvin Suite of programs together with the Calculator plugins will be perfect for my needs.

modeling of library of rotamers for research purposes in order to develop an algorithm for efficient search of rotamer space

We are generating a molecular library for use in organic photovoltaic applications. We will primarily be using Reactor and other JChem tools.

I am interested in the research of nitric oxide synthase inhibition, which is a possible methods to treat neurodegenerative diseases. I use computational methods to design the small molecules. But before the synthesis of these compounds, I would like to use the ChemAxon softwares to evaluate the physicochemical properties of these small molecules and submit the potential good candidates to synthesis and enzyme assay. All the small molecules must show adequate in vitro property before the in vivo study. The ChemAxon softwares will be cited in the related future publications.

I'm interested in calculating pKa values of small molecules. This will help me model the molecules (binding studies) with the correct number of charges in aqueous solutions.

For use and evaluation of software in conjunction with pipeline pilot

My research is aimed at the determination of physicochemical (solubility, logD/logP, pKa), pharmacokinetic (PAMPA, Caco-2) and toxicological parameters using in vitro-assays. Marvin Sketch is used to predict pKa-profiles.

molecular docking, molecular simulations, libraries of organic molecules

creating worksheets, classroomtests etc. especially molecules with free electron pairs (I don't know any other program with this feature, in shool we need it) showing molecules in 3D an reaction mechanisms

I teach chemistry, biology and philosophies at a German public secondary/grammar school, preparing 1200 students (aged 10-18 - 5th to 12th grade) for a university/academic career. Especially for the graduating classes with a high academic profile ("Leistungskurs Abitur") in both biology and chemistry I need a chemical structure editor for generating teaching material and for my students to edit structures for reports and written tasks. Besides I have an assignment for the public school board of my state ("NILS - Niedersächsisches Landesamt für Lehrerbildung und Schulentwicklung")to give training to other chemistry teachers in the state, with a focus on didactics of chemistry and the usage of "new media".

We are trying to develop some new inhibitors and for that we are screening some libraries. That's why we need the Chemaxon Softwares.

I am going to use the software for structure search of available databases with hits generated from our HTP assay of Giardia lamblia. The human pathogen Giardia lamblia is an anaerobic protozoan parasite that causes giardiasis, one of the most common diarrheal diseases worldwide. Although several drugs are available for the treatment of giardiasis, drug resistance has been reported and is likely to increase, and recurrent infections are common. The search for new drugs that can overcome the drug resistant strains of Giardia is an unmet medical need. New drug screen methods can facilitate the drug discovery process and aid the identification of new drug targets. Using a bioluminescent ATP content assay, we have developed a phenotypic drug screen method to identify compounds that act against the actively growing trophozoite stage of the parasite. This assay is homogenous, robust and suitable for high throughput screening of large compound collections.

My research is aimed at the identification of drug-like FimH antagonists and exploration of their renal excretion potentials. To improve the pharmaceutical properties of our compounds, we need to evaluate new antagonists with PADMET platform, and by structural modification, new compounds will be designed and synthesized and further tested by biological assays and also re-evaluate the ADMET properties.

Our research team work on ligand-protein docking,so we need your software to draw the structure frequently, as a student,I could not afford a charge software,such as ChemBioOffice.so I apply for a personal license using for non commercial academic research. Thank in advance!

I am the chemistry lead on 3 projects at the small molecule discovery center at UCSF. We are developing therapeutics for CJD, t.cruzi parasite, and schitizoma parasite.

for research purpose only

Supramolecular photochemistry of crown compounds

I am a student at the University of Colorado Denver and am about to take Organic Chemistry and am currently in the summer semester of General chemistry. I need the license so I can have a program with which I can draw chemical structures in for lab reports.

Teaching of Computational Chemistry, Chemoinformatics. Research on Binding Affinities between the protein and the ligands

My research project is to elucidate the mechanism of signal transduction by nitric oxide. Occasionally I need to draw chemical structure to give a lecture to students in the class of pharmacology at Chiba university. Thus, I would like to use this application to draw and show chemical structures to students.

to draw structures, to calculate pKa, to prepare database for further drug screening.

generation of conformers and the subsequent quantum chemical calculations for the interpretation of various spectra of organic and organometallic compounds

Marvinsketch is a useful pedagogical tool for conveying fundamental chemistry in scientific publications and teaching students.

I work in nucleic acid based/oligonucleotide gene therapy. We use nucleic acid chemistry and peptide chemistry to design new conjugates that can promote for example new ways for oligonucleotide uptake into cells or for increasing hybridization efficiency to DNA/RNA. This program would be of help to teach and for presentation of data in a more clear way

I’m trying to acquire a fast way to evaluate the formal charge of small molecules, and after an extensive research I evaluate that your software offers the optimal approach for my objectives.

We would like to use the software to accomodate our high-throughput synthetic drug/gene interaction platform in order to cluster drugs (and genes) for an improved sensitivity in detecting novel synthetic lethal interactions in a human cancer setting. This will be done reminescent of various algorithms using multiple shRNA knockdown constructs that target the same gene to derive increased statistical power - only for chemically similar compounds.

*In our group we synthesize small organic compound libraries by using combinatorial chemistry. We would like to organize these libraries by using the instant JChem software. Yours sincerely, Annemiek Knijnenburg

Primarily used to build molecular models and visualization.

i'm intersting in predcting molecuar properties of some active compounds in order to optimize their structures to obtain new active molecules with a better activity profile.

These programs will be used in the following courses: CH 315 Analytical Chemistry, CH 321-322 Physical Chemistry, CH 411 Inorganic Chemistry, CH 306 Biochemistry,and CH 422 Advanced Organic Chemistry. These courses are taken by our Majors in Natural Sciences with concentration in Chemistry. I will use these programs for structure drawing and nomenclature, analysis of chemical properties, chemical calculations, and other uses.

My research is based on designing and characterizing unique compounds for use in pharmaceutics and nanotechnology. Would like to use the software to get a better understanding of the physical properties that are developed.

My research involves discovery of new chemical templates for anti-viral and antibiotic therapeutics. I plan on using this software to assist in management of chemical libraries that are provided to me for my research projects.

Interaction of thiopurines with human serum albumin

I m a 3rd semester student of Mpharm ( Pharmaceutical chemistry) in Birla Institute of Science and technology (BITS), Pilani, Rajasthan. I have planned to do 2D QSAR study of some new 4b-anilino-40-O-demethyl-4 desoxypodophyllotoxin derivatives (as potential antitumor agents). So for the proper use of excel nd matrix preparation, nd ststistics i want J chem for excal .. so kindly do the needful Thanking you

Teaching chemistry in school

The Scripps Research Institute's Department of Molecular Therapeutics focuses on chemical biology approaches to dissecting signaling pathways and transcriptional programs, using multi-disciplinary technology and methodology. The HTS LEAD-ID division within this department seeks to discover and develop small molecules that activate or repress these targets and these small molecules may be the foundation for novel therapeutics. My work in part, supports the cheminformatic efforts in evaluating and acquiring molecular compounds that diversify our library collection. I believe that your software tools would be very useful for this endeavor. Thank you.

I would like to use Marvin Beans for educational purposes in school, like visualization of molecules in 2D/3D in class. Furthermore I would like to use it to create molecules for handouts, tests, etc. while preparing for the next lessons. Thank you very much.

Modeling the metabolism of prokaryote and single-celled eukaryote organisms. Using software to convert chemical structures between mol files, SMILES, InCHi, etc.

I would like to use the charge plugin to calculate partial charges for some simple molecular dynamics modeling.

Our research involves structural and chemical biology of human protein families, in particular potential drug target families. The software (IT Platform package to connect to oracle) will be used to allow for structure based searches on small molecules in our own database of compounds acquired from vendors and collaborators (<1500 compounds) as well as searches in local copies of vendor databases. The aim being to identify potential new compounds to include in experimental work (co-crystallisation and development of chemical tool compounds).

Student in chemical M.D.

I am a Postdoctoral Research Associate in Dr. Alexander Tropsha's research group at UNC Chapel Hill. We work in the area of Cheminformatics, QSAR and Computer-aided Molecular Design. We apply different cheminformatics tools and methodologies for data curation, model building and VS screening for novel bioactive acompounds. We hope ChemAxon will be very useful to us in our research.

Exploring the software and using it for small molecule structure drawing and visualization and studying their molecular properties.

For teaching projects in high school I need your application, please.

I am involved in HPLC method development and impurity profiling

identification of novel substrates and inhibitors for drug transporters

I a teaching a course on displays, and would like to use the software to draw the chemical structures for OLED materials.

I a student in the Department of Chemistry at the University of Liverpool. I have just completed 3 years of a degree course and am currently conducting a 10 week research project under the supervision of Professor P.Andrew Evans. I will commencing a masters level research project in October. My previous research has concerned the use of rhodium based catalysts in allylic alkylation reactions with a variety of organic substrates. I intend to use marvindraw to model reactions and produce documents on a computer running Linux.

I am pursuing my Masters of Pharmacy degree in pharmaceutical chemistry field.I have to do 2D QSAR study on arthritic drugs under guidance of my professor Dr. Hemant Jadhav.So I require the JChem licence to do my project work.

Structural Biology with NMR.

Drug Discovery for cancer treatments, based within the Paterson Institute for Cancer Research.

I primarily perform research in separations chemistry, particularly chromatography. I am a member of the Synovec research group (http://synoveclab.chem.washington.edu/). My primary uses of the software would be to draw structures for communicating information in presentation and publications, as well as for making predictions using the software's chemical calculators. Additionally, I might use the software to help prepare worksheets and study guides when I am working as a teaching assistant.

Research includes a variety of synthetic organic chemistry and biological testing which will be enhanced with the licensed software by using the convenient drawing and property predictions aspects.

Searching structure from web based application.

Protein purification, small molecule screening, protein:protein interactions

I am analytical chemist developing new LC-MS methods for characterization of brain metabolites. I'm going to use the ChemAxon software for analyzing structures of metabolites of interests and try to use derived information in HPLC method development.

using to draw structures and mechanisms for slides

bladibla

I carry out small molecule docking to protein structures and would like to use Marvin to validate that I am using the most appropriate form of each small molecule.

I investigate the solution state properties of molecules and i wish to use the software to calculate pka's.

I am a graduate student. My project is titled, "Physiological dissolution methodology for oral bioperformance prediction of solid oral dosage forms".

I work as part of a team at Cambridge University carrying out research into the potential of inhibitors of a protein-protein interaction for the treatment certain human diseases. We intend to use the Chemaxon database software to store biological and other data obtained on our compounds and to share this within our project team (who will be separately registering for the academic package).

Research on small molecule inhibitors active against melanoma. Aspects of use will include visualisation of compound structures from SDF files.

STRUCTURE DRAWING AND COMPOUND PROPERTY ANALYSIS

I am interested in the metabolomics underlying symbiosis and will use ChemAxon products as a platform for dealing with chemical structures.

Design and synthesis of small organic compounds targeting receptors in the CNS.

Our goal is to analyze the chemoinformatic data available of dendrimers, and look for similarities amongst the chemical properties of the molecules and there biological behaviors such as bioavailability and cytotoxicity.

Dear Sir or Madam, my name is Björn Engel and I am a teacher for chemistry at a school in Michendorf, Germany. The name of my school is "Wolkenberg-Gymnasium Michendorf". I want to use Marvin Beans for educational purposes in school, like visualization of molecules in 2D/3D in class. Furthermore I am using it to create molecules for handouts, tests, etc. while preparing for the next lessons. I would be very appreciated, if you consider my application for the Academic License for using Marvin Beans in school. With best regards Björn Engel

i am a research scholar in this department. My area of research is to develop novel drugs against cancer. I am in need of identifying it through ligand based drug designing techniques.

I am Teaching Organic Chemistry for Students and need a simple drawing software able to help me in designing new courses in organic chemistry. Elsewere I am also a researcher who needs a fast drawing software

We are surface chemists that do organic reactions at surfaces

I am a computational chemist and I principally work in the simulation of biological system as ligand-protein or protein-DNA. In order to well parameterize our complexes and better understand several chemical aspect, I would use your software which is extremely useful and very easy to use.

To develop data mining methods for chemical data.

to perform virtual screening and QSAR model generation for the development of novel anti malarial drugs

pesquisa de novas estruturas para desenvolvimento de novos farmacos

I'm looking for chemical drawing software for my graduation research. plz give me a chance to use this soft. thanks

I wish to use ChemAxon to determine protonation states for metabolites in genome scale models, via the open source package Subliminal: http://www.mcisb.org/subliminal/

Use in a CNRS's application for a chemo-bibrary

My another mail ID is divya_shrivastava@hotmail.com, if have any query please ask me.

Genome-scale reconstructions of microbial metabolism

Marvin will be used by a application which keep differents datas about chemical molecules

chemical structure investigation

I work as part of a team at Cambridge University carrying out research into the potential of inhibitors of a protein-protein interaction for the treatment certain human diseases. We intend to use the Chemaxon database software to store biological and other data obtained on our compounds and to share this within our project team (who will be separately registering for the academic package).

My research is concerned with the study of the electrochemistry of Rose Bengal and the study of the formation of hydroxamic acid complexes with various metal ions. The department is also launching a chemical engineering course which will require a robust imaging package.

Edit chemical structure for molecular modelling

I am a Research Associate in Northwestern University's Center for Molecular Innovation and Drug Discovery (CMIDD). Under a Lever Award from the Chicago Biomedical Consortium, CMIDD provides medicinal and synthetic chemistry support to academic researchers in the Chicago area. Typical collaborations include hit-to-lead development, design and synthesis of focused libraries,synthesis of chemical probes and other standards and Cheminfomatics including virtual screening, docking and binding studies. We are primarily interested in using the ChemAxon tools in support of our library work - including enumeration, analysis and searching but we would evaluate the tools in both Marvin and JChem for all of our research activities.

Structure solution from diffraction data (organic-organometallic,inorganic compounds) -Synthesis of new materials for energy and environment

My research involves development and utility of organocatalysts. I would like to be able to access the predictive tools associated with MarvinSketch to enhance my understanding of related chemistry.

I'm modelling metabolic networks and need the software for model generation with the subliminal toolbox.

Drug Discovery

the ICMR is a chemistry lab whose main research interests are organic chemistry, biochemistry, materials chemistry and the chemistry of natural substances. We want to use the Marvin Applet as a drawing tool of organic molecules.

I work in the Center for AIDS research at the University of North Carolina-Chapel Hill. In our lab we are investigating drugs to help in the prevention of HIV/AIDS transmission. My job is to develop quantitative bioanalytical assays for the analysis of drugs for the prevention of HIV transmission in various biological fluids and tissues. In developing these assays, knowledge of pKa and logD values is critical to quick method development. These values are extremely important when developing extraction procedures as well as HPLC conditions. Our goal is to minimize development time so we can spend more time conducting research using the validated methods. The ability to know the pKa and logD values would allow for development of quick and robust bioanalytical methods for ultimate detection by LC/MS/MS.

The ChemAxon suite of programs will be used primarily for metabolic reconstruction and analysis during my PhD research.

to study qsar data

I did my doctoral degree in Japan about 10 years ago. There, I did experiments of Amyloid beta peptide-infused Alzheimer's disease (AD) model rats and search for agents capable of slowing down the symtoms of AD. In Bangladesh, I am trying to continue the same study. I need to study on the docking software, here I can use this excellent software and would help me a lot in the understanding the mechanisms. I shall use the referece of this software if I can have a good publication. Prof. Shahdat Hossain

data analysis of HTS/ vHTS /MA/ NGS all imbalances data I want this software for generation of those data and calculation of some coefficients like tanimoto etc..

I would like to use the SuBliMinaL Toolbox which requires ChemAxon JChem for Java for my research. I am working on metabolic reconstructions for various organism.

My research focuses on better understanding cellular multidrug resistance mechanisms, ligand promiscuity in receptor systems and ligand responsive allosteric regulation

- design of new organic and organometallic compounds - structural analysis of inorganic-organic hybrid materials - literature searches of ligand syntheses - managing laboratory notebooks

I want to improvise my academic research and teaching using this software.I am interested in research and development in Chemistry.I want to show my students all they need by the tools provided.

My research is medicinal chemistry, specifically early-stage drug discovery and hit-to-lead chemistry. I perform chemistry to advance academic projects initiated by Northwestern faculty investigators who want to identify compounds capable of modulating specific biological processes.

I'm a summer intern, working with Paul Tratnyek and Alexandra Salter-Blanc. I'm helping them design and implement a database for a project that involves a fully in silico approach to calibrating predictive models (quantitative structure activity relationships) for determining the environmental fate properties of novel munitions compounds. Some of their research needs are to: -create and maintain a database of both calculated data, and data mined from the literature -query the data by structural moiety -calculate molecular properties (such as pKa) -standardize structural appearance -use naming tools (IUPAC and traditional) I'll be using Instant JChem, and possibly Marvin Sketch.

The numerical simulation of amorphous and polymer systems, the analysis of molecular structures and dynamics. Reader in molecular simulation in Moscow Physical and Technical Institute.

As part of a major new strategic investment within the School of Life Sciences we are establishing a Translational Drug Discovery Group comprising medicinal chemistry and molecular pharmacology laboratories. This group will play a key role in the School’s translational research strategy, creating a vibrant collaboration across the chemical, biological and clinical sciences to translate the fundamental research discoveries within the University into potential new medicines. The group aims to deliver drug candidates for evaluation in clinical trials by synthesising and characterising compounds with biological activity against defined molecular targets in indications such as cancer, neurodegenerative & psychiatric disease and pathogenic infection. We are initiating several early exploratory drug discovery programmes in parallel in collaboration with colleagues across the Schools of Life Sciences & Psychology, the Brighton and Sussex Medical School and the Royal Sussex and Brighton Hospital. Within the medicinal chemistry laboratory we use a range of organic synthesis techniques to prepare molecules for characterisation in biological, biophysical and PK assays. We use modern physiochemical and medicinal chemistry principles to ensure molecules are ‘drug-like’ and integrate our data analysis with structural (X-ray, NMR, calorimetry) and computational tools and techniques.

study

the software will be used in following modules in our study programme in biotechnology: - "Auswertung von wissenschaftlichen Experimenten" (including an introduction to chemical drawing) - laboratory courses in biochemistry - introductory course in bioinformatics - advanced courses in bioinformatics (e. g. structural bioinformatics)

My research aims are connected with the binding of metal ions (e.g. nickel, copper) to peptides and proteins. I am interrested in the understanding of the mechanisms of such binding and metal-dependent peptide bond hydrolysis, which have some toxicological implications. To reach this I would need tool to visualize and predict some properties of metal-peptide or metal-amino acid complexes.

I would like to use this software to illustrate chemical bonding within my class SCI101: Integrated Physical Science. This class is for non science majors and ChemAxon software would be especially helpful to demonstrate reactivity concepts.

i will use this software for drawing Chemical structures purely for academic activites

Using your software will allow us to construct structures that are potential ligands for bacterial toxins and allow for us to model/dock the structures into the crystal structures of the bacterial toxin binding sites. This will allow for us to make better assumptions as to what to synthesize in the hopes of neutralizing these toxins. Our ligands are not simple molecules and therefore general online software is of no use for us. Marvin may provide the tools necessary for us to create better structures with more correct geometry which will allow us to do our research more accurately.

We like to try using this program to organize the chemical structures and activity, we are going build QSAR models for metabolism.

Student in Organic Chemistry

My research in the field of in silico drug discovery focuses on the discovery of inhibitors of heat shock protein 90. To be able to better analyze available inhibitor series in terms of structure-activity relationships, the JChem for Excel tool and Marvin Beans would be very helpful.

Marvin Sketch would be used to help students do organic chemistry assignments (i.e. draw chemical structures as answers) prepared by myself and my TAs. We have also used Marvin Sketch to create a web-based nomenclature learning tool for students.

The software is needed to understand the APIs from molecular perspective whose implications are observed on their solid state properties.

I am in the department of pharmaceutical analysis. We more commonly use chem draw for chemical structures. But, I found utility of Marvin in many areas. There are more features in this and it will be helpful tu us. I am working on some anticancer new chemical entities (NCE) for which I need to calculte all physicochemical properties such as pka,log p etc. Kindly provide me the license.

Dear Sir. I am a student of Taras Shevchenko Kiev national university, biology department, with my major in biophysics. My master scientific work lies in the field of in silico screening to select potent ligands for the SH2 domains by molecular docking. Would you be so kind to provide me a license for your program - Jchem. I need it to filter the datasets, obtained from the docking by different sets of parameters.

Revision lecture on chemistry for biochemistry students and possibly later for related classes.

.NET dlls will be used for development of QSARs.

I am a graduate student working on the development of high throughput virtual screening methods. I desire to use the standardizer program to generate virtual libraries of chiral ligands, and also to make step changes to a library of chiral ligands using the program. I have played with the evaluation version and it seems that the programs will meet my needs quite nicely.

v r doin research on hepatitis... so for molecular docking v require this software so kindly give us permission

Illustration de cours de chimie organique.

I work as part of a team at Cambridge University carrying out research into the potential of inhibitors of a protein-protein interaction for the treatment certain human diseases. We intend to use the Chemaxon database software to store biological and other data obtained on our compounds and to share this within our project team (who will be separately registering for the academic package).

I only manage the Compoundlaboratory data

My research field is chromatography. I investigate drug molecules, drug metabolites and their simultaneous separations with high performance liquid chromatography. I need to these tests to predict the partitioning properties (e.g. logP, logD) of the compounds. I would predict these chromatographic parameters with your software.

I am working on developing new materials to be used in various electrical and computer based technologies.Particularly the silicon shift and biotechnology boom beginning. I want to design new technologies and afford as little corporate influence in funding as I feel they have corrupt motivations for profit over ideal technology evolution and merging- rather they want proprietary. Which in my eyes hinders and progress wastes resources. So any assistance such a free software helps me achieve this. Your altruism will not dissipate but forward in my work if I am successful, but social consciousness either way is big for me and even I plan on giving my software away to such ambitions

Chemical structure drawing, Chemical database

Development of biomimetic ligands for affinity chromatography.

I am working on QSAR of drugs.I need this software for my research work.

My now running research project is on the simulation of optical spectroscopy of biological molecules, such as amyloid fibrils, retinal-opsins, etc. I mainly focus on the ultraviolet resonance Raman spectra and coherent multi-dimensional Raman of these molecules. Both method development and practical simulations are involved in my project. I will use ChemAxon products to draw chemical structures for taking notes, making research plans, preparing presentations, and composing academic publications.

I need to purify peptide from compound. For this purpose I am trying ion exchange column separation. In order to find ultimate PH condition of ion exchange, I would like to calculate the isoelectric point of the compound using the software.

We want to develop a non-target screening method for the analysis of human samples (blood, urine). For this we would like to set up a list of suspect analytes for our methods and their properties. To do this it would be great to use ChemAxon software, to calculate properties, to sort and search for certain analytes in our lists etc.

Education of new teachers in chemistry.

AS WE ARE DESIGNING SOME ANTIBACTERIAL MOLECULES FOR OUR RESEARCH PURPOSE AND IN THIS REGARD I FEEL THIS SOFTWARE WILL BE USEFUL FOR DESIGNING OF DRUGS.THANKING YOU YOURS NARESH PANIGRAHI

We expect to use this software to calculate the basic chemical & physical properties of marketed-drugs, especially the antibiotics. We hope to reveal the correlation of these drugs' basic chemical & physical properties and their liquid chromatography behavior. So we can choose the right chromatography column for drug analysis more rationally, and we don't need to take several columns to test which column best fit this kind of drugs analysis.

I work as part of a team at Cambridge University carrying out research into the potential of inhibitors of a protein-protein interaction for the treatment certain human diseases. We intend to use the Chemaxon database software to store biological and other data obtained on our compounds and to share this within our project team (who will be separately registering for the academic package).

Designing and modeling new analgesics of an opioid and non-opioid nature, as well as development of new surgical anesthetic agents with higher safety profiles.

this is required us for phD study.

My research is focused on the design and synthesis of new drug and diagnostic agent delivery vehicles via multivalent modular assembly approach, increasing binding affinity and specificity simultaneously, meanwhile the whole molecular system has a much lower level of cytotoxicity and much better cell penetrability comparing to an individual small drug molecule module (e.g. Pushechnikov, A. et. al. J. Am. Chem. Soc. 2009, 131, 9767-9779). Nevertheless, active modules are normally small organic molecules that should be conjugated further with a backbone (peptidomimetic or dendrimer). Currently I am planning to identify a set of modules via standard HTS protocols and for this task ChemAxon’s software is extremely convenient for analysis of commercially available screening compounds for the selection of appropriate screening libraries for subsequent biological studies.

synthesis of new compounds and have to search for some functional groups ten find how to synthesize these compounds using PubChem files thanks in advance.

I teach anatomy and physiology in nursing school. I need this software to make molecular models of hormones, amino acids and so on.

Dear Sir or Madam, I am a student of College of Chemistry, Peking University. I would like to use the markush enumeration function of chemaxon to generate some small molecule library, as I want to use this small molecule library to do some docking to get some potential inhibitors. I would sincerely appreciate your kind help.

Mt Hood is a two year school,as such I plan to follow their course of studies. When I move on to a four Yr school, I would like to do genitic research, on such projects as Sigmas-Aldrich's "CompoZr Zinc Finger Technology" I think the ability to remove a gene if it is defective is an amazing ability and we havent even scratched the surface of where this technology may go in the future.

Software will be used to create molecular diagrams of reactions and products for my Masters project.

I am an undergraduate student researching the binding energies of novel chemicals with yeast 20S proteasome. I would like to be able to create 3D structures of those chemicals using Marvin Sketch, so that I can dock them in a prepared yeast 20s proteasome file.

I am working in chemoinformatics and in particular QSPR and QSAR. My intentions are to use ChemAxon products in all of the stages in my work wherever is possible and necessary.

Virtual screening plays an increasingly important role in the discovery of novel, bioactive molecules, such as pharmaceuticals and agrochemicals.2D fingerprints provide a simple and computationally efficient way of identifying novel chemotypes in lead-discovery programs.

I am doing molecular dynamics for studying the protein-organic molecules binding.

Meiosis results in haploid gametes. Defects in this process are the major cause of birth defects in humans. Understanding mechanisms underlying the dynamic chromosomal events of meiosis can help us to understand how environmental agents and aging impact the integrity of genomes from one generation to the next. Our laboratory addresses three central questions about chromosome dynamics during meiosis using a combination of molecular, genetic , biochemical and cytological approaches. i) What are the molecular processes responsible for achieving stable juxtaposition of homologous chromosomes during meiosis I prophase? ii) How do dynamic reorganization and movement of chromosomes contribute to meiosis-induced recombination? iii) How are the events of homolog pairing and recombination monitored and coordinated with the meiosis I division?

My name is Francielle Cardozo and I am a doctorate student at Federal University of Santa Catarina (Universidade Federal de Santa Catarina-Brazil), in a Biotechnology and Biosciences program. I am studying cytotoxicity, genotoxicity, and antiviral activity of synthetic, semi-synthetic, and natural products. I am also researching in vitro permeability of the promising antiviral compounds. In this sense, the Chemaxon software would me help to manager the data of the compounds tested in our lab and to analyze the chemical characteristics of these compounds improving the data interpretation.

Synthesis and molecular recognition studies of crown ethers containing heterocyclic subunits.

First, I want to test chemAxon for the use in seminars (for eventually replacement of our older drawing software). I have to give courses and want to try who it works and if it is accepted by the students. My research concerns development of new methods for the synthesis of organic molecules. I am working in the field of solid phase chemistry/combinatorial chemistry. For that reason, I would like to use the software for our documentation and standard calculations

Sir/Madam I am doing my research in studies on antiobesity effect of medicinal plant using animal models,As apart of research i am doing some docking studies and study of structural properties of phytochemicals I will very grateful to you if you provide me academic licence Thanking you

Having just completed my PhD studies involving the design, synthesis and biological evaluation of potential medicinal compounds, I would like to set up and run research projects along the same lines. I believe the software suites offered by ChemAxon would be very useful as far as the Medicinal Chemistry component of this envisaged research is concerned. All publications arising from the use of these software packages will carry the relevant ChemAxon citations as required. Thank you.

I study small molecule induced conformational changes in G protein coupled receptors using computational techniques. I also develop methods for drug design in GPCRs and other related membrane proteins. A major portion of my research is dedicated to drug design and docking which requires generating structures of small molecules and presenting them in research publications.

Our aim is to predict biological target(s) and pathway(s) modulated by compounds used in traditional medicine herbs or natural products. This is done through our own target prediction tool.

I study selective catalysis with bimetallics in the Chemical Engineering department at Penn State.

I would like to use the program with my students. I am teaching chemistry in a secondary school named IGS Kronsberg.

for drawing the compounds of different targets

I am working in the area of small molecular virtual screening and pharmacophore development

I work for Dr Michael Paradowski

For the presentation to students/collaborators

my research is qsar of propionic acid derivatives. it's for my graduation requirements. I'm running on linux, using mpqc in dft method to optimize the molecule. I need marvin to compute the qsar properties. then, I plan to use pspp for the multiple liner regression. about the teaching lisence requirements, my lecturer need it for my department. Thank You

My research focuses on the structure and function of ATP binding-cassette (ABC) transporters, and their role in human health and disease, pharmacokinetics, and drug-drug interactions. I am interested in using your software to evaluate the physicochemical properties of compounds that are transported by, or which inhibit the activity of, these transporters.

My research currently involves the use of functionalised magnetic microparticles for performing surface-based chemical reactions and biological assays in microfluidic devices. However, I often find that when functionalised with certain chemical groups, or when some reactions have been performed, the particles stick to the glass surfaces of my microfluidic chips. Hence, I wish to use Marvin Sketch to determine the pKa values of the chemical groups I am using in order to check that the effect is not due to electrostatic attraction at the buffer pH I am currently using.

I use the software for my studies.

My research interest is prediction of pharmacokinetics/pharmacodynamics from chemical structures. In our laboratory, the relationship between plasma protein binding affinity and drug's physicochemical properties have been studied and now we are interested in the use 3D-QSAR. We have already had the experimental data for analyzing the relationships. We would like to use the ChemAxon soft ware

Drug screening, docking and molecular modeling.

Analyzing data from a target based screen of a bacterial GTPase.

My research focuses on understanding the mechanisms by which ribosomes are assembled in bacteria. I am using small molecules as probes to inhibit ribosome biogenesis, with hopes to better understand this process. I will be using this software to compare hits from my screens to other hits from other screens that have been conducted in my laboratory. This way, I will be able to better determine whether my small molecule hits are true ribosome-related compounds, or simply promiscuous inhibitors of many processes within bacteria. This software will make the process of comparing screening data amongst different lab members a very simple process.

Screening small molecules for use as probes of bacterial physiology

Our lab has begun the synthesis and development of a chemical library with a novel amidine (N-C=N) scaffold. We intend to use the Markush Enumeration to generate virtual libraries of compounds based on our scaffolds in order to estimate trends in their pharmacodynamics (PD) properties using the BOSS software package. We will also generate libraries with similar and disparate backbones, perform similar PD property calculations, and compare them to our amidine-based virtual library.

- Screening data sharing

I've conducted a cell-based screen looking for inhibitors against Gram-negative bacteria. I have a series of small molecule hits that I'd like to analyze using your software.

learn

This usage is for a undergraduate research program, to calculate some data on isoalantolactone.

I am working in the field of cheminformatics and chemical biology, and I would like to use JChem software for analysis and clustering of chemical libraries.

My research aims are to use virtual screening to identify novel chemical probes to explore basic biological cell signalling pathways (See Naylor et al. 2009. Nature Chemical Biology. 5, 220-226). I now hope to use ChemAxon software to calculate chemical properties to rationalise the cell-permeability of chemical probes developed by us (Parkesh et al. 2008. 43, 531-538) and others (anything by the demigod Tsien) in common use by biologists. I don't know if this research will even work, but it will keep me out of trouble for a few years.

We investigate oilseeds, particularly sesame and poppy and elucidate the interaction between microorganisms on the seed surface and the properties of the seed.

We are a not for profit cancer research organisation, funded by Cancer Research UK and use JChem for Excel to assist this research.

Synthesis of bio-active molecules to study the signal transduction pathways using computational chemistry

Our group looks for novel small molecules that inhibit cell wall biogenesis using high-throughput screen methodology.

I'm going to use the chemaxon pKa prediction tool and naming for my phd thesis. I will relate the pKa calculated with the reactivity of the compounds that i'm preparting.

My research is takes the Cheminformatics approach where we are trying to use the fragment based approach to find new potential inhibitors of a particular target. This software would help in searching for different fragments in the molecules which would give information on the various compounds which would help in predicting better inhibitors

I am interesting in docking between proteins and small organic ligands. The aim of my project is: do docking experiments to find several protein-ligand complex models, hypothesis the ligand binding site on protein surface and after that try to design a nex ligand.

I am the computer administrator asked to get and install the software. The software are to be used in a course called: KemiO1: Grundlæggende organisk kemi, laboratoriesikkerhed or Chem01: basic organic chemistry and lab security

For designing a molecule(2D, 3D; research), making a chemical scheme(2D; teaching & research), building a 3D molecule model(3D; teaching), dealing an input/output file of Gaussian(research) in my research (organometallic chemistry, porphyrin synthesis..) and teaching (general chemistry, laboratory experiments).

I am now developing new technologies of textile dyeing using conventional dyes. I have to draw several dyestuff stractures with this drawing soft to publish papers to relating journals.

I plan on using the software to perform conformational searches of complex chiral ligands derived from amino acids. This work is part of a collaboration with a researcher at another university. Currently the conformational searches are being done on an old version of Spartan on an even older computer. The conformers thus obtained will be subjected to optimization at a higher level of theory using either your software or Gaussian.

I would like to use the software to study the metabolic processes of steroids in humans and animals.

The chemistry department of the HTW Aalen offers bachelor and master degrees in chemistry with a specialisation in analytical chemistry/biotechnology. It is a state college. At the moment there is noc course in computational chemistry or database search. My aim is to implement chemistry software programs in the master education. Beside that we need chemical databases for bachelor and master thesis in organic chemistry for compound registration and lab management. My own research focus is combinatorial chemistry and fragment based discovery

I am part of the translational medicinal chemistry group at the University of Sussex working with Michael Paradowski.

I am a post graduate student currently pursuing my doctrate. I am working on new drug delivery systems like lipid nanoparticulate systems for delivery of drugs through transdermal routes. I want to use the software for pka log p, log d, conformation, geometry, charge and other determinations. Kindly issue me a personal free license and oblige Thanking you Dhanila Varkey

We are a team of former pharmaceutical industry researchers who are part of a non-profit group within Saint Louis University. We seek to fill the gap between basic science and the clinic by aligning with disease experts and identifying clinical candidates for rare and neglected diseases. For example, I am working on discovering inhibitors for a novel antimalaria mechanism.

To provide a comprehensive collection of commercially available screening compounds to create a resource for drug discovery in addition to existing sources like ACD, eMolecules, Zink, ChemNavigator, PubChem, etc., to allow for comprehensive analyses using calculable descriptors and comparisons with other sources, e.g. in-house library, MDDR, PubChem, etc.

As a chemistry graduate student, drawing structures of molecules are very common. Especially for my research in computational chemistry, marvin suite is more helpful in displaying and calculating. It is very good software in Mac operating system. I hope I can get the license which will help me a lot. Thank you very much.

structures & property of organic compounds & biomoleculs

biophysics: structure drawing and translation, properties calculation

My research is focusing on elucidating the effects of the changes in functional groups of a scaffold on thermodynamics characteristics in binding to proteases.

synthesis transogenaz

I HOPE TEACHING THE METHOD OF CHEMICAL DRAWING WILL BE HELPFUL TO STUDENTS FOR STUDYING ORGANIC CHEMISTRY. I'LL INTRODUCE SEVERAL CHEMICAL DRAWING PROGRAMS INCLUDING CHEMDRAW, SYMYXDRAW AND MARVIN SKETCH IN AN ORGANIC CHEMISTRY CLASS.

I am going to use this license mainly for drawing chemical reactions. I am also using a code which generates a lot of chemical reactions in SMILES format and I need to convert them into graphical output. For this purpose, I am using JChem for Excel (Evaluation license). Also, I am trying to learn full capabilities of InstantJChem so that I can make better use of it.

My PhD project aims the discovery of new potent and selective compounds towards GPCRs. After working mainly with Structure-Based approches, now I am interested in Ligand-Based ones: database searching, generation of ad-hoc datasets, diversity selection, building of models of bioactivity and screening compounds in order to be pharmacologically evaluated. Thus, ChemAxon tools are very interesting in order to be applied in my day-to-day research work.

I plan on using the program when I conduct high throughput screening for cell wall active compounds.

My PhD project is about fragment-based drug discovery. We have bought a library of 500 compound from Maybridge that we are using for our biophysical screening of our targets at NTU. Our targets are involved in nucleotide metabolism and for the binders we find we have some collaborations at NTU that will synthesize some compounds that are elaborated from the library to make them better binders. This is why we would like to try jchem to keep track of all our compounds. It is all academic project and the goal is to find better binders for our target proteins in specific pathways. We don't gain any money.

i want to make more understanding by using this software...and its very helpful to me...

test programm

Screening small molecules in Gram negative bacteria.

I work in Eric Brown's lab at McMaster Univeristy working in chemical biology. We try to uncover novel probes of E. coli biology.

I plan to use your software to develop ligands for in-silico screening for in-vivo imaging agents.

I would like to implement algorithms for substructure search and compare them.

I am a chemistry teacher for different type of schools.

Need chemical knowledge for potential new compounds that may be formed by new combinations of PKS synthases.

We trying teaching with 3D visualization on chemistry labs

The software will be used for conversion of different molecule structure files and harmonization of an in-house metabolomic database using MySQL and Perl and Java scripts

Computing support re Drug Discovery

My research involves the application of cheminformatic techniques (namely, QSAR) to pharmacological and pharmacokinetic problems. I will be using ChemAxon software to help visualize and analyze structural information of the molecules we study.

Drug discovery based on enzymatic inhibition, thermodynamic binding parameters, structural studies and computer-aided design.

structure activity relationship

We're performing high-throughput screening, and would like access to the ChemAxon tools to help us with compound information / cheminformatics. No other use is anticipated.

I am doing organic sythesis and medicinal chemistry research. I need to use ChemAxon software to draw structures of organic molecules, analyse, name them, predict pKa, charge distribution.

noncovelent interaction with model peptide

Drug discovery using High-content screening

Organic Electronics - Use of pi-conjugated organic compounds in solar cells, transistors and light emitting diodes.

We have a need for structure drawing for our students in classes. The primary use of ChemAxion would be for students in our Organic courses, our research methods course and biochemistry courses. It would be used for drawing structures for lab reports and presentations. Moravian College is an undergraduate institution with 1400 students. We have an ACS approved chemistry major but cannot afford a site license for commercial drawing software.

I am a Professor of the Department of pharmaceutical sciences, CCS, Federal University of Santa Catarina. I have experience in Pharmacognosy, with emphasis on evaluation of antiviral activity and toxicity of natural and synthetic and semi-synthetic products. My research topic also includes the use in vitro and ex vivo models in drug absorption studies. I am accredited in postgraduate Programs of Pharmacy and Biotechnology and Biosciences. I coordinate the Applied Virology laboratory of UFSC (www.lvapli.ufsc.br), advising Scientific initiation, Master, Doctorate and Post-doctorate students.

Research work on development of new antineoplastic and antihypertensive drugs by use of the following drug design techniques: • Molecular modelling, QSAR and drug design using molecular mechanical (MM2 software), quantum mechanical methods (MOPAC, CS Gaussian Client software), and Dragon 6.0 program. The QSAR model building tools are Partial Least Square/Principal Component Analysis (PLSR/PCA) of SIMCA P+12 program and Artificial Neural Network (ANN) of Peltarion-Synapse; • 3D-QSAR and virtual screening– with Pentacle 1.0.6 program; • Protein modelling – with MAESTRO 9.1 and Argus Lab 4.0.1 programs; • Virtual docking - with FRED 2.2.5 program.

Developing new Knime nodes for de novo design

I am an auxiliary teacher in General Chemistry in Universidad Nacional de La Plata, Argentina. And I do use multimedia and chemical software as a complement of traditional classes and laboratory practices.

Research projects of my group are connected with structural investigations of diastereomers. So we need convenient tool to generate input files for theoretical calculations as well as get predicted physical data for new compounds synthesized.

Structure based drug design

Group contribution methods for thermodynamic estimates (Energies of formation, equilibrium constants) pKa estimates for protonation of predominant compound forms ... Drawing of compounds

My research is primarily focused on screening for synergistic activity in different drugs. I heard InstantJChem was a great way to keep organized so I decided to give it a try.

We are interested in plant stress and the production of protective plant secondary compounds. Therefore we carry out the untargeted metabolite profiling (LC-MS and GC-MS).Identification of statistically relevant compounds and the elucidation of the respective structure are aspects of our work.

Teaching students about structural information & Structural interpretation using analytical instruments

Hi, I am a postdoctor and doing research related to drug metabolism. I would like to use these software related to chemistry structure, which help me to analyze or predict my data and results. Thanks for your help. Sincerely Kuanwei

I'd like to use Instant JCHEM to track small molecules included in libraries we screen using assays designed for automated high-throughput screening. Through this project, we aim to find novel chemical compounds that will enhance the innate anti-viral function in the lung epithelium.

I am working on structural biology. I am determining the 3D structure of proteins or analyzing protein-protein or protein-ligand interactions by using X-ray analyses and NMR analyses. I would like to use this software to draw ligands which interact with proteins.

I work on anticancer and antiaging effects of plant hormones and their derivatives. I also do various bio and cheminformatics tasks (similarity searches, NCI60 analyses, microarrays, CGHs).

Standardisation of small compounds for efficient processing of tandem Mass Spectrometry data including fragmentation and spectral vector comparisons.

I would like to use this software for my IB chemistry course.

Computer-aided Drug Design, novel drug discovery

I teach basic and applied Organic Chemistry at my university, for Chemistry major students, as well as Chemical Engineering, Food Engineering, Animal Studies, Agricultural studies, Forest engineering, and so on. I use chemical drawing packages in order to provide well-drawn structures in their exams and assignments. My research is focused in Medicinal Chemistry, specially the design, development and pharmacological evaluation of new small organic molecules aiming parasitic diseases, as well as cancer chemotherapy.

I will mainly use the software in demonstrating chemicals of my research.

To do - visualization of molecules - conformational search

Primary use is for evaluating libraries of compounds from maybridge as an .sdf file

Perhaps we only need an extension of our current license. We have JChem 5.4.0 and need to upgrade to 5.4.1.1. The 5.4.0 license may have been requested by the previous administrator (Jon Booth, jbooth).

I'm a chemistry student of TU Dresden in the third semester. I'm using MarvinSketch for protocols for practical courses at my university.

We are interested in the metabolomics of crop plant defenses which includes signaling and terpenoid end product defenses. A colleage suggested that this program could be helpful in assigning UPAC names to novel chemical structures. This would be helpful to us as we are working on the annotation of new chemicals via NMR analysis. I'm an offical University of Florida Courtesy Assistant Professor in the Horticultural Sciences Department.

I plan on using Marvin Sketch to draw chemical symbols (butanol, ethanol, acetate, etc.) needed for figures in research papers and proposals.

Utilization of various software titles to demonstrate the interaction of insulin and its 3D conformation at various pKa values.

I will research and compute some properties of molecules.

To use software for teaching of high school students chemistry

My PhD is in medicinal chemistry and aims at discovering new small molecule inhibitors. I need an efficient software to store the various compounds I have made and the biological results form the assays. I need to keep the structures of the compounds synthesized, as well as being able to run sub-structure searches. I will need to be able to add various field for any compounds such as the amount produced, who it has been given too, the smile structure...

Organic synthesis of asymmetric molecules.

Antimicrobial target discovery

I'm working on my senior research, and I need a chemical drawing program in order to represent the square antiprismatic species i'm working with.

I'm currently doing undergraduate research at Augusta State University. I'm supervised by Dr. Stephen (Medicinal Chemist) and we are currently conducting research on an HHV-6 Antiviral Drug. An early paper published on this topic was; Antiviral Research. Volume 72, Issue 1, October 2006, Pages 60-67. doi:10.1016/j.antiviral.2006.03.013

I am a student and this software is required for my dry lab practical experiments. Also, it might be of help for my end semester project.

My research is about development of an experimental dental adhesive with newly synthetized monomers providing hydrolitical stability and MMP enzyme inhibition. Marvin could be of valuable help in all aspects of my research in terms of properties and behavior predictions

Hi, I am a student and need the program for writing my protocols.

The aim of my research is to relate the structural properties of polyphenols to their interaction with macromolecules. I would use your software to compute some properties from these compounds throughout my research period.

I'm a research associate in University of Pittsburgh. My main research is about Medicinal Chemistry and new medicine research. Now I supervise one Ph.D candidate and a technician. I'll use this software to desighn new compounds, handle activity data and teach them how to complete the new medicine research.Thank you very much!

I have done my work on Structure-Function Relationship of bacterial enzymes. For this, I am doing protein-ligand interaction.I am doing synthesis for some compounds. I want to study computational techniques for this.

I need it to research biofilms

biofilms

I will use the software to draw chemical structures and mechanisms for use in my PhD thesis. The research is regarding antimicrobial polymers for medical devices.

I make research on the development of new monomers for a dental application and I would like to have an access to parameters like pKa or polarizability thanks to Marvin. These aspects seems to be very important for a photopolymerization process. Regards

My research about protein structure modeling and docking. i will use marvin for generation ligand structure and optimize geometry.

stong funtion of this software

The department of Bio-Technology was instituted in 1990 with two faculty members. The department is offering M.Phil. and Ph.D. programmes in the field of Enzyme Technology and Microbial Bio-Technology. So far the department has produced 17 M.Phil. students and 7 Ph.D. scholars. The department has to its credits several international and national paper publications. The department has successfully completed 5 projects at a cost of Rs. 30.2 lakhs. At present 3 projects funded by AICTE, CSIR and DRDO organizations are being operated in the department. The department expanded with the further entry of two teaching staff with specialization in rDNA technology and fermentation and bioprocess technology this academic year. In addition, a new PG course in industrial biotechnology was instituted this year with strength of 16 students. For the betterment of the citizens of today and tomorrow development of technical manpower in the field of biotechnology, especially instrumentation biotechnology is very much essential. To promote biotechnology oriented entrepreneurship and to development skilled personnel needed for bio-technological industries, it is essential to have a PG diploma course at University level. Keeping this in view, it is proposed to start two PG diploma courses in biotechnology and instrumentation technology during the X plan period. our research is focused on Acetylcholinesterase-a target for Alzheimer's disease.Our aim to find new leads which can inhibit acetylcholinesterase

We want to research protein ligand interactions. Your program can be more efficiently for our investigations. Thanks for your supports... Note: I am studing in KTU Health Science Instute for docking researchs, but I am working in Giresun University as a Biologist. link is http://tip.giresun.edu.tr/

My research area is within physiological and environmental organic and inorganic interactions with the oral tissues. I have previously used the free version of Marvin for estimation of transmucosal passage of various drugs and compounds. It work very well - and therefore I would like to continue with the two year research license. Kind regards Allan.

Presently I teach CHEM 133, Survey of Chemistry II. Organic chemistry is a large part of its curriculum. Your Marvin software would be most useful for the students in my course. My laboratory research is on combinatorial methods for identification of ligand:nucleic acid interactions. Some of the ligands are small molecules, which can be well rendered using your software.

maintain quality for pharma product, research about bulk drugs for pharma

For my master thesis I perform research on the biological degradation of the pharmaceuticals ibuprofen and diclofenac. I want to use this software to predict possible metabolites of the medicines and draw structures for in my thesis report and thesis presentation.

My research is about polymorphism in drugs, and I believe this software will greatly help in the elucidation of my structures.

I teach Undergraduate and Graduate Biochemistry as well as have a research lab that focuses on the structure/function of complexes between RNA and small molecules

I'm a biochemist, dealing with high content screening and simulation of intracellular signalling events. We have recently performed an screening of kinase inhibitors and need a software suite with funtionalities like the ones provided by AxonChem. What I need is, - Perform similarity searches and MCS computations to define chemotypes. - Visualization of structures in desktop and web enviroments. Thanks in advance, Omar

I am teaching a general chemistry course for forestry students and a undergraduate biochemistry one in agronomy BSc. Also once a year I teach biotechnology in the MSc degree in Horticulture. The courses have a strong graphical support for chemical structures and reaction mechanisms. Emphasis is done in biological molecules, enzyme reactions, metabolism control and DNA technology.

one requiremt of medicinal chemistry is learnig of docking, visualization, alignment etc this Program will provide insight to learn that

We are studying gas phase fragmentation of peptides, and developing models.

I am a senior chemistry major at S.A.U. and intend to use this software for general research for Advanced Inorganic Chemistry

I would like to be able to use marvin sketch to aid in my Senior Research project on the analysis of different brands of acetaminophen.

Screening of chemical inhibitors of disease-relevant protein kinases. Analysis of libraries of purified chemical products. Assays on cellular models.

My research is on the design of small molecule inhibitors used to target certain enzymes. Using this software will aid my research in terms of viewing, designing and modification of the small molecules that will be used in my research.

physics

To utilize this program to aid myself in my learning and understanding of organic chemistry, general chemistry and biochemistry courses.

This semester, I am teaching Advanced Organic Chemistry (Physical Organic Chemistry) students to students majoring in Chemistry, Biochemistry, and Medicinal Chemistry. In addition to have insights about physical organic chemistry, I would like my students (94 undergraduates and graduate students) to have some insights about the latest modeling tools.

the proguram system is used by the database constraction from IUPAC name to gaussian and Amber output

My research involves antimalarial compounds that inhibit hemozoin formation. The aims of the research include uncovering the mechanism of hemozoin formation and hemozoin inhibition and searching for new hemozoin inhibitors.

We are a two person department producing teaching materials for faculty in the School of Biological Sciences. Access to standard chemistry drawing software would simplify developing sides and handouts.

organic chemistry

incorporating metabolism information in Cheminformatics modeling of mutagenity

The study of the structure and dynamics of nucleic acids.

I would like to use MarvinSketch to provide student a visual tool for drawing chemical molecules in my Organic Chemistry class. The software will be use for preparing powerpoint lectures, assignments, exams.

I want to use ChemAxon for better documentation of synthesized compounds and all connected datas.

I'm taking an Advanced Organic Chemistry class that requires this license. I'm also an undergraduate researcher at the Biodesign Institute at Arizona State University.

Our research is aiming at identifying small molecules that inhibit protein-protein interactions. We would like to use the Marvin software suit to analyze compounds we find in our screens with respect to their molecular properties (such as LogP, weight, volume, substructure).

I am doing research in the area of drug discovery, modelling protein ligand interactions. Ligands are defined as small chemical molecules. I would require the licence to use the Naming software. More precisely I would like to be able to convert chemical structures to names and chemical names to structures, in order to analyse in a coherent manner the ligands.

Chemistry classes Experiments Calculation

I work in a phamacokinetics laboratory in which we develop and validate assays for drugs and drug metabolites extracted from plasma for analysis by HPLC coupled to UV and Mass Spectrometry.

I am doing a master thesis project about the Chem-GPS. My tutor told me to apply for a research license for the ChemAxon software, as I will need it in my project this semester. Thank you!

The TOronto Society for Coatings Technology is developing an online Diploma in Coatings Technology. The license will be used to create molecular models for many of the lessons of the diploma program.

Need software for the generation and organization of a database of available lab chemicals.

Extraction process

Dr. Chiarini's research interests are with a particular focus on supramolecular and organometallic chemistry. In this field particular attention was directed to synthesis of conjugates polymers and on applied colloid and surfaces chemistry. He worked in the field of surfactant catalyzed reactions both from the point of view of possible synthetic application and of basic knowledge of micellar structure and reactivity acquiring also skills in magnetic resonance techniques (multinuclear NMR and EPR) applied to organic and food chemistry. In the field of organometallic chemistry he acquired particular ability on synthesis of organic conductive p -conjugated polymers.

Viral resolvase inhibiting compounds

Bioinformatics and computational chemistry applied to drugs designs

Currently I’m a doctoral student at The Laboratory of Structural Biology and Crystallography. Our laboratory focuses on the study of protein structure through Crystallography, X-Ray Diffraction and Small-angle X-ray Scattering (SAXS). The Laboratory's mission is to generate knowledge and training highly qualified resources. The deployment of Laboratory began in 2004 as part of an initiative to creat a research group in Protein Crystallography at the Chemistry Institute of Unicamp. Since then, other collaborative projects are being developed. Currently, our group participates as a collaborator in academic research focused on the search for inhibitors against cancer targets. Structural studies and biological evaluation are being studied in collaboration with groups of organic synthesis and biochemistry. Software provided by ChemAxon will be used mainly to database management.

to expertize in topographical studies and various calculations like log P, log D, isomerism IUPAC nomenclature etc

• Angiotensin II (implicated in Cardiovascular Diseases), Myelin Proteins (Multiple Sclerosis), GnRH (Fertility and Cancer), Thrombin Receptor Activating Peptides (Angiogenesis and Cancer) • Organic and peptide synthesis • Structure Activity Relationship (SAR) studies • Molecular Modeling Studies • Rational design of bioactive compounds

I am interested in the role the glycosaminoglycan side chains of chondroitin sulfate proteoglycans have on neurite inhibition following spinal cord injury. ChemAxon will be used to display the composition of the glycosaminoglycan oligomers tested in our neurite outgrowth inhibition assays. These structure will be used in both publications and presentations.

we are the institute of pharmacy in south sulawesi indonesian state, we research about drug's discovery. medicinal chemistry are the part of the faculty of pharmacy Hasanuddin University Department..

PAton is repsonsible for student's education in all IP matters. For showing the value of patents in technical and natural sciences drawing of chemical structures is essential.

My research concerns the study of natural products in the fields of food chemistry and nutraceuticals. The publication of scientific results in international journals and the dissemination of data in international conferences or in the context of higher education courses, requires a software, that I found in your product, as a useful aid for the best result

Our interests are to use XRD, computational chemistry, NMR, and synthesis to develop new antibiotics, anti-parasitics, and anti-cancer drugs. We will use the chem axon system to inventory our compounds and assays. More detailed information on our research and publications may be obtained from http://feh.scs.uiuc.edu.

analysis of metals in minerals, ores, textile, water and waste water,chemicals etc.

Currently carrying out a research program on functional biomass materials, which require the use of chemistry structure drawing software for report drawing and publication of papers.

My research is involved mainly in organic chemistry, and organometallics. I will be using this software to better visualize the molicules of interest and to use for the purposes of displaying said molicules in research papers, etc. I have heard good reviews of your software, and would be honored to be able to use it for myself in my studies. Thank you.

Hi! I try again I like your appilications! I have chemistry (A) on my thied year in Gymnasium (highschool) http://www.grindsted-gym.dk/ I'am about to write a very big asignment I'm a Mac user and this appilikation is simply the best! Thank you Poul Pedersen

I need to visualize some structure and export high quality pictures of them

Studying topics covered in a senior/graduate level course of advanced organic chemistry.

I'm doing nucleotide analogue synthesis. I use MarvinSketch to predict the pKa of certain compounds.

Student using ACE organic and can't use the stereoisomer tool without a license.

I am using the Marvin Applet for my Organic Chemistry class and it said I needed a license in order to use the isomers tool.

I teach undergraduate organic chemistry labs and my research focus is on biologically active natural products.

I'm interested in molecule informatics. Now,I am going to study the QSAR of HIV-proteise inhibitors. I wish this software can deal with the calculation of compounds'properties. On the other hand, I am investigating the interaction between small molecule and proteins. Hence, I also want to use this software to calculate proterties like LogP, HOMO......

REQUIRE FOR RESEARCH AND TEACHING

I intend to use this software in teaching Crystallography and Biophysics to our post graduate students.

I'm currently working on my Ph. D. thesis in the anorganic institute of the University of Bremen. I am working with quite a big number of organic-ligands connected to different main-group elements, so screening and more likely characterization due to different methods is one of the main-fields of my work. instant jchem would provide a perfect (and so far the only programm fitting my studies) solution for the different physical and synthetical data i obtain during my labwork. Organization and a perfect and fast overview is absolute essential for my current work and currently i'm loosing overview over all the data without an appropriate solution.

I will be teaching Biological Chemistry I and II during the Fall and Spring Semester of the upcoming academic year. This translates to me teaching Introduction to Organic Chemistry, and Biochemistry. The students taking the course are Biomedical Engineering majors who may or may not become medical students in the future. I am looking for a software suite which will allow me to do basic molecular modeling as a laboratory component. Thank you Nicolas Christoforou

My group supports small molecule probe optimization and would use ChemAxon software to organize structures. search for similar compounds for purchas and sar analysis.

We hope to integrate the Chem Axon software with our curriculum in order to better introduce students to computational chemistry. This tool is especially efficient in helping students to rapidly prototype molecules, and we feel that it will help students migrate from organic chemistry backgrounds to physical and computational chemistry with significantly more ease. In terms of specific use, we hope to get the students used to using it for generation of high quality visual representations of molecules quickly. Additionally, this will allow us to easily transition to using ChemAxon as a sort of front end to generate xyz files for use with more advanced electronic structure packages like QChem and PSI3.

I would like to use MarvinSketch as a chemical drawing tool for my students to chemical structures for laboratory written reports. The class is a second-semester organic synthesis lab in which the students must prepare full written reports for every experiment including proper structures.

I teach undergraduate introductory organic chemistry laboratory as well conduct research in a pharmaceutical sciences laboratory that focuses on organic synthesis.

I'm interested in analyzing datasets of small molecules and their binding to the targets from a chemoinfo/bioinformatics view, including similarity search, pharmacophore analysis, fingerprinting, and developing new algorithms.

My research is involving organic sulfur compounds

I would like to use the license in our advanced undergraduate organic chemistry sequence to assist students in visualizing organic molecules in three dimensions. This may include performing modeling studies, conformational analyses, energy minimizations, and may even be incorporated into the laboratory component of the course.

We use the ChemAxon programs to develop methods based on solution NMR spectroscopy and computational techniques that yield all-atom dynamical ensembles of nucleic acids in motion. These atomic "movies" not only help us understand processes such as HIV replication and DNA damage repair, they also provide the key for rationally designing therapies against diseases such as AIDS and cancer.

I wish to research medicines concerning harmful chemical reactions inside the body. I wish to research self-automating prions that destroy malicious tRNA from viruses. I also wish to paint over the link between creating software that detects and destroys computer viruses with chemicals that detect, conform to, and destroy malicious nucleic acids.

Exploring The Software and calculate molecular Properties

I wish to use this program to help me in organic chemistry.

Dear Sirs, I'm an Italian Fulbright scholar who is currently enrolled in the Professional Science Master's Degree Program in Nanoscience at Arizona State University. My research mainly focuses on the application of magnetic nanoparticles as an aid to hyperthermia treatments. In fact, I've been working on the optimization of an algorithm aimed at determining the best magnetic field parameters as well as the best chemical characteristics of magnetic nanoparticles in order to improve the medical treatment in question. Despite some satisfactory results which have already been obtained, it’s clear that an ideal protocol for an effective hyperthermic treatment using magnetic nanoparticles will require further investigation – which should lead to insights regarding the heat generating properties of magnetic nanoparticles as well as the innovative materials that could be used for their fabrication; therefore, your Marvin software application would be an invaluable support for me in modeling and characterizing new magnetic nanoparticles that can be suitable for the medical treatment in question. Should you have any questions or concerns, please feel free to contact me.I really thank you for your kind support.

The subjects that we teach involving this software are organic chemistry, stereochemistry, spectroscopy and properties of organic compounds, in our chemistry division. Currently we are using ChemDraw, but now we would like to try your product.

I am a data curator for the IUPHAR database, based at the University of Edinburgh.I require JChem foe Excel for chemical curation purposes.

I am a forensic chemistry major, also working on a biology minor, taking a slew of laboratory and lectures, for which I require chemical structure drawing utilities. I recently switched from PC to MAC and was recommended Marvin by a fellow student. My goal is to obtain a utility that allows me access to draw structures in various forms including stereoisomers and also analyze these structures. Thank you for your consideration.

My research focuses on the identification of unknown toxicants in the environment. Drawing chemical structures and predicting physico-chemical and chemical properties are key issues in this process. In addition to my research at the Helmholtz Centre I am teaching environmental scientists at RWTH Aachen University. Prediction of chemical fate in the environment but also in analytical systems is also a key question in my lectures.

This is required for one of my classes at my university.

I am a PhD student and research assistant in the Jiang group in the University of Washington's Chemical Engineering department. Our group investigates the applications of a new class of zwitterionic biomaterials for applications in marine coatings, biomedical devices, biosensors, drug delivery and gene delivery. I will use the software do draw the structures of our new compounds.

I am a pre-pharmacy organic chemistry student looking to assist my professor in research for pharmaceuticals. I have look for software compatible with, but more importantly user friendly and educational and this is the best I have found. I would like to use this as a program to demonstrate to my university that they would be wise in using this program for all Organic and above classes.

The Keap1/Nrf2 pathway is essential in regulating the cytoprotective response upon electrophilic and oxidative stress. Prolonged exposure to stress can disrupt cellular functions and eventually lead to cancer development. Under basal conditions, the transcription factor Nrf2 is bound by Keap1, which constantly targets Nrf2 for ubiquitination and degradation by the proteosome. Upon exposure to stressors, the Nrf2/Keap1 complex dissociates by modification and/or covalent binding of inducer molecules to cysteine residues in Keap1. Nrf2 can now freely translocate to the nucleus, where it activates the ARE(antioxidant responsive element) sequence in the promoter regions of phase II and antioxidant genes. (Natural) chemopreventive agents are known to induce Nrf2/ARE-dependent target gene expression and to protect against cellular damage. The aim of this project is to identify, characterize and evaluate new Nrf2 inducing agents and examine the pharmalogical effect of these Nrf2 inducers on Keap1 interacting proteins. Diverse biochemical (Co-IP, PCR, Western Blotting, ELISA, creation of fusion proteins) and cellular techniques (mammalian cell culture and transfection, FRET) will be used to study the molecular pathway and examine newly identified Nrf2 inducing agents.

At the moment im doing my master degree in chemistry and im working in flavor and aroma compounds in tropical fruit. I need the software to do all the drawing process in my classes and my presentations.

I work at the school of Pharmacy as teacher of Pharmacognosy and Medicinal Chemistry. In both courses, chemical structures are very important and they are present during the entire course in every class. For me it is very important to show this structure in 2D and, of course, in 3D. In medicinal chemistry we talk about conformations and the best way to present them is by showing 3D structures. Also, we talk a lot of pharmacological targets, so I need software that can manage proteins without getting freeze, and I have seen that Marvin can perform this tasks. Another thing that is important for us, is to visualize docking solutions. Prediction is also important in medicinal chemistry, we have try with other softwares but people have recommended me Marvin and its applets to perform ADMET prediction. Thank you very much,

Dear Sir/Madam, We are setting up a not-for-profit research organization called "Drug Discovery for Tropical Research". Our aim is to discover new drugs for the treatment of diseases of the poverty. Our primary focus is malaria. Being able to use Chemaxon would help us getting started. We thank you in advance for your kind help, Marco Biamonte, Ph.D., CEO

I am a PhD Student at NC State College of Textiles. I need your software for drawing chemical structures on my mac OS. Thanks

- permeation study of [Tc-99m]TcO4- and [F-18]-FDG through different types of gloves for radiation protection purposes and quality controls on radiopharmaceuticals and evaluation of workers' internal contamination. - quality controls on radionuclidic and radiochemical purity and biokinetic and dosimetric studies on the radiopharmaceutical [153Sm]Sm-EDTMP, used for bone metastases palliation cares. - study about the validity of preclinical models in radiotoxicology and nuclear medicine.

Helicobacter pylori infects more than 50% of the human population globally and is responsible for causing chronic gastritis, peptic ulcer and gastric cancer. With the emergence of antibiotic-resistant strains, a better understanding of DNA metabolism in Helicobacter, may offer the development of new strategies and inhibitors against this bacteria, and so, reduce the incidence of developing cancer in the human being.

I am a teacher in chemistry at high school level and I want to try this product.

•Analyzed chemical and physical processes occurring in reactionary medium in situ using different physicochemical methods. •Synthesized and analyzed inorganic nanoparticles, organic polymers, hybrid composites etc. •Produced of nanoparticles. •Worked with engineering team to develop concept design of /polymer-polymer/ and hybrid /polymer-inorganic particle/ nanocomposites.

Drug discovery

Mostly just visualization of chemicals. Looking for similarities in structures

My research is based on the production of biochemicals from lignocellulosic feedstock. A main issue regarding biochemical production is the lack of transporters needed for efflux of biochemicals (out of the cell). During my research I am looking for these transporters. The way to do this is mainly by comparing the structure of chemicals known to be transported out of the cell. Using this information, I hope to discover transporters that can be modified to transport the chemicals we want to produce. Niels B Hansen PhD at Section for Sustainable Biotechnology AAU Copenhagen

I would like a research license. I'm an organic chemistry major and going for my masters.

Research activity: - synthesis of fluorescent polyfunctional linkers - modification of proteins - "click" reaction. ChemAxon for me, as: - structures organisation and structure searching - using of calculator plugin - working with Reactor - trying to work with other ChemAxon's applications - etc.

I am a supramolecular and medicinal chemist. I teach organic chemistry, molecular modelling and medicinal chemistry. I have to carry out a lot of calculations (semi-empirical, ab-initio and DFT) to help in the design of supramolecular objects (tubes and spheres) and biologically active compounds (enkephaline-like agonists for pain treatment, convertases inhibitors for management of cancer, viruses and cholesterol). I also study mechanisms of reactions (IRC from TS, calculations carried out with GAMESS). I realize that I must now emphasize on the conformational analysis aspect of modelling. Your program appears to be perfectly adapted to do it in a very efficient way. I want to be able to use it and to teach my students (grad and undergrad) to use it as well.

To prepare figures used in slides for a classes of organic chemistry. Especially, I would like to show chemical conformations using conformation plugin group.

The one-on-one mentoring of student researchers by faculty mentors in chemistry, biochemistry and molecular biology exemplifies the high standards of teaching which Kenyon holds dear. This database would find immediate use in collaborative faculty/student research. Managing data continuity for research projects that span multiple years can be a challenge. If there is student-to-student continuity, this is made somewhat easier, but it is not uncommon for a project to be set aside for a period of time. Having a searchable database with NMR spectra and associated data would allow projects which might otherwise wither on the vine to blossom to fruition. Faculty at Kenyon collaborate with each other and with researchers at other institutions. The ability to easily share these data from a single point would directly strengthen scholarly collaboration. Most faculty have orphaned molecules that do not fit well into a publishable story, but which can be reliably synthesized and are well characterized. A curated database of molecular structure would allow Kenyon faculty to disseminate freely valuable data to world beyond the hill. This is an opportunity to build something useful and, as far as I can tell, unique. Beyond faculty scholarship, this database would quickly be adopted in upper level chemistry lab courses including CHEM 373 (Advanced Organic Lab) and CHEM 375 (Chemistry Research), with the potential to reach down into large courses such as CHEM 233/4 (Organic Chemistry Lab). Advanced Organic Lab, because it provides a research-like experience for students who would not otherwise have one, would benefit especially from this database. Students in this course sometimes continue work on a project initiated by a prior student. The greater stability provided by a searchable database will give students a sense of their connection to a larger story and increase their investment in the course.

synthetic chemical compounds database management, physical properties and biological activity storage and prediction, student and postgraduate students research documentation

General organic synthesis, and molecular geometry.

Teaching includes the basic courses in chemistry for undergraduates in chemistry and physics. It involves inorganic, organic and general chemistry.

Actually, the PharmacoChemistry of Materials and Biomolecules (PCMB) department EA4244 groups together all the chemists from the faculties of sciences and pharmacy of the University François Rabelais. This department is divided in three subunits: • unit 1 - « synthesis, reactivity, extraction and therapeutic applications of heterocyclic systems » • unit 2 - « vectorisation » • unit 3 - « materials for energy and thermodynamic » I am currently working in unit 1, in the domain of infectiology (antiviral compounds).

I am learning and researching second-semester organic chemistry at UNC-Wilmington. I would like to use ChemAxon as a tool for learning, and to apply to research for a directed individual study.

We are interested in finding inhibitors of metabolic enzymes overexpressed in cancer cells and would like to use Marvin to evaluate the hits from in silico and in vitro screens.

Comparing wiht chemfinder and establish chemical data for our chemical lab.

Your software to my study or scientific research to help a lot, so I hope to be able to use your products

As a regular user of X-ray absorption spectroscopy and X-ray diffraction, we are interested in: 1- Exploring the molecular structure and geometry of organometallic moleculaes 2- Understand the interaction between small molecules and reactive mineral surfaces

I am a student and plan to use the software do create 2-D and 3-D molecular diagrams for use in my Organic Chemistry course

General aim of my research are Lithium-Ion Batteries. During the study sought to obtain a description of interactions on the boundary Lit-SEI-electrolyte. In addition, the designation of the standard electrode reaction rate constant LI(SEI) and the effect of molding conditions on the formation of a passivation layer and its parameters.

calculation of chemical properties for the work up of new chemical compounds

Toxicology; Synthesis of an internal standard for biomonitoring of HDI; calculation of logP and logD

to explain detailedly and to know how can name the complicated structures

My research aims revolve around crystal engineering from approaches microfabrication and various precipitation approaches. I'm looking into the ways into how solvent polarity can effect crystallization.

I'm using this for an advanced organic chemistry class for Fall and Spring 2011-2012. I'm a Biochemistry student here at the University of Vermont.

My goal is to primarily use the sketch and viewing capabilities in my AP Chemistry course.

i want to match my compounds with it chemical names and SMILEs

I am working in immunophilin research with Professor Etienne Baulieu. We are working with a variety of novel ligands, and I require more tools to help estimate solubility of compounds and between work with them. We may ultimately need to do additional chemistry to create the specific ligands required for our research. I may be reached at Christopher.Jarvis@inserm.fr for the licensing packages. Inserm is the French Public Health and Medical Research body (MRC or NIH in the UK or USA). Professor Baulieu is a member of the US National Academy of Sciences, and a faculty member of the Collège de France and UCSD. The laboratory here is on a large public hospital campus, a major site for the Université Paris-Sud medical school.

Our research aims are about the synthesis of N-heterocyclic carbenes. We want to use your software to manage our stock of chemicals.

I will be using this for my chemistry labs and this will help me learn how to look a molecules and draw them out as well.

I just want to use Marvinketch for drawing molecular structures on my Computer for having everything on there.

This will be used in research courses and other chemistry courses that are required to complete my degree in chemistry. Thank you.

My general research activities revolve in one way or another around proton chemistry in non-aqueous media (chiefly in ionic liquids). I am especially interested in this software for prediction of (aqueous) pKa values in order to demonstrate through my own research, the variation of acidities possible in varieties of liquid media. I presume once I become more familiar with other features included in Marvin Bean, I may also make use of them.

I am continuing my studies on development of therapeutic agents for the treatment of brain tumors. These studies are focused on the development of therpaeutic agents which are optimized for local delivery of the agents.

I am an organic chemist at Tufts University. Currently I am researching oligothiophenes and their properties. The aspect of MarvinSketch that would be most useful to me is the pKa prediction software for my research.

I will use the software to prepare my lecture in medicinal chemistry at undergraduate level and I will use it in research to design new macromolecules (polymer) and ligand. I need to illustrate my purpose in grant , article and other document. Moreover , I need to estimate some properties of small and large molecules (pKa, log P, surface properties...) and I need to optimize the structure in 3 D

My purpose on using the ChemAxon is validation and verification of biophysical experiments or theories. Our project has started up in this summer for making it true that is real drug-design with in vacuo, in vitro, in vivo and in silico.ChemAxon has huge potential for coming new science.

Molecular design of biomembrane systems

Acid-base properties of dyes in solution. Relationship building and painting. Quantum-chemical calculations of energies of electron orbitals

Ease of use for nomenclature. Molecular modeling allows for easier presentation of ideas to faculty. Eases studying.

As a Molecular Biology, Biochemistry and General Chemistry lecturer, I expect this software to be useful to generate, manipulate and explain molecular structures in 3D to my students, as well as for their independent study. This software may also prove useful for research within present and future projects in biomaterials and eventually nanotechnology.

pharmaciutical chemie

Molecular Modeling.

I’m using Marvin Beans for educational purposes in school, like visualization of molecules in 2D/3D in class. Furthermore I’m using it to create molecules for handouts, tests, etc. while preparing for the next lessons.

I plan on using this software to draw chemical structures, and complete school work. I also want to use this software to further my knowledge of using different types of software dealing with chemistry.

thaks for send me a licence key

I want to build and collect chinese herb compound database via web. Our database will collect some compounds step by step from other labs. We also need to teach our students to learn and use them for their research.

Nuclear Magnetic Resonance (NMR) Fragment-Based Drug Design Inhibition of Protein-Protein Interactions

I am a master student of chemical engineering in Steinfurt/Münster. I do some research on nanoclay dispersions which micro environment can be probed with organic dyes. I also do some surface modification with silanes. The characterization will take place with spectroscopic methods

My research focuses on cytochrome P450 monooxygenase enzymes involved in lignin metabolism in plants. To investigate the biochemichal diversity of these enzymes, we collaborate with chemists who synthesize molecules of interest, which we test afterwards in enzymatic assays.

My research work now is focused on lead discovery and optimization. Virtual Screening, bioisosteric search, shape similar search and QSAR are the main ways of my group. LogP is one of the important properties which we should consider while optimizing leads. I have been perplexed for a long time for finding an accurate way of predicting logP. More than five available ways were tested but none is satisfactory. Fortunately, I noticed from scanning "drugbank" that ChemAxon Molconvert can accurately calculate the logP value of most FDA approved drugs. That is great! I hope that I could be honor enough to get an academic license. Thank a lot.

Protein crystallography and small molecule discovery.

I am a student in organic chemistry (CHM 2120) and I needed to register for this license in order to complete my ace assignment - in order to do the stereochemistry to get the question correct..

I am an Organic Chemistry student and I require this license in order to include stereoisomers in my answers to my Ace Organic assignment. Thanks, Kayla

Designing molecules for my thesis.

I'm practicing with organic chemistry for my studing of this

I am currently studying as a undergraduate student majoring in Biochemistry. I was looking for a tool for molecular visualization and it was quite cool. This software is really helpful for my understanding of the different conformation of molecules since I have a tough time dealing with those 3D structures.

The Bishop Strachan School is an independent K-12 girls school in which all staff and all 9-12 students have Mac laptops. In the Science Department, we do not currently have a way for students to visualize chemical structures and reactions on their laptops, instead resorting to pen and paper. It would fit nicely with our technology-based programs if the girls could integrate their chemistry work into electronic documents for online submission, sharing, and editing. Thank you, Kelly Kirkpatrick

I am interested in researching electronic properties of organic molecules for Organic Photovoltaics (OPV). Specifically, I will use ChemAxon to obtain chemical descriptors of a library of organic molecules, and attempt to correlate these of Voc, Jsc and FF (parameters relevant to organic photovoltaics.)

I want additional help in visualization in molecules.

I'm working on cytochromes P450 and we collaborate with chemists for the synthesis of potential substrate I'm also teaching phytochemistry to Master students

managing medicinal chemistry database

We are interested in the exploration of chemical space by generating databases (GDB) of all synthetically feasible molecules up to a certain number of heavy atoms. Currently we are generating GDB17 which contains 116G molecules. To analyze this large database, we need fast and stable plugins for pH-calculation, HBD and HBA recognition and for clogP calculation. Ultimately, our goal is to use GDB as a screening database for virtual screening to find new active molecules on therapeutic targets.

I’m using Marvin Beans for educational purposes in school, like visualization of molecules in 2D/3D in class. Furthermore I’m using it to create molecules for handouts, tests, etc. while preparing for the next lessons.

I am working on the discovery and synthesis of small molecules to study biological phenomena, especially protein-ligand interaction.

I'm teaching A level chemistry (16-18 year olds) at a college, not a university. However I need some software to draw molecules for teaching purposes.

My research deals with the small molecule XCT790 and its interaction with the protein "Estrogen Related Receptor Alpha." Specifically XCT790 as an inverse agonist of this nuclear receptor which plays a large part in ErbB2 over-expression (present in 25%-30% of breast cancers) which is associated with a poor prognosis in most patients. I would like to determine amino acid binding sequences to see if there are proteins other than ERR alpha which bind XCT790

Calculating the partial charges on molecules so that topology files can be created for use in molecular dynamic simulations with irregular residues.

Use Marvin draw in generation of teaching materials. Evaluate software for use in teaching laboratory by students.

Using the program for CHEM112A organic chemistry course

I am a second year Biology Student at the University of California Riverside and am in need of a program to help tutor my peers with Organic Chemistry. This Program was recommended to me by my professor and I would like to use it purely for academic purposes so that I and my peers may better prepare for our midterm.

I Mr. Niranjan Panat am presently pursuing my doctorate from Dept. of Zoology, University of Pune, India . My work pertains to the area of free radical biology. We are testing different antioxidants for their application as a parallel therapeutic in diabetes. So the work includes several molecular biological techniques to see expression of intracellular signaling proteins. We are interested to predict the action of those compounds on particular protein which is experimentally characterized hence found chemaxon as a good tool to do it in a way to draw the structures with the help of SMILES & put them on web for the search. Purpose of this letter is to provide you my institutional mail id .I would be happy & obliged if u would provide us a free liscence to extrapolate our research. Waiting for your approval with positive response. Niranjan Panat

The aim of the research is based on structure based drug design using cristallographic data or homology modelling.

My research is mainly focused on the development of QSAR models.

I teach a medicinal chemistry course aimed at upper level undergrads & graduate students in the Department. The course places an emphasis on the application of organic synthesis towards the development of pharmaceutical targets at both the medicinal and process chemistry level. The class will examine the macromolecular targets of some of the more popular types of pharmaceutical therapies that exist today using case histories of modern drug molecules for each topic.

To see/check/draw structures of small compounds used for x-ray crystallography

Drug design and developing antibiotics of drug resistannt species of bacteria.

I am an undergraduate chemical engineering student, looking for a program to help draw/visualize molecules in order to improve my notes and help with studying/homework.

I am attending an organic geochemistry course. I would like the ability to gain further insight of molecular structures and IUPAC naming conventions through the use of this software. Thank you.

I have an enzymology course this semester and I need to learn and improve my organic chemistry, so I searched for the suitable software and I found the ChemAxon. I think it is very useful for me to edit my notes and go more easily through the chemical equations.

I would like to use your software to prepare laboratory reports for my organic/biochemistry laboratory classes, as well as for undergraduate research lab reports and projects. All use of your software would be non commercial.

For predicting the biosynthetic pathway of valud-added chemicals and trying to publish the scientific paper based on simulation results.

Homologation Organic Farming natural extracts

My laboratory studies antimicrobial agents and will use the chemistry software to advance our projects.

I study micelle extraction of lignin. Lignin is a polymer and it is important to know about its molecular surface area and solvent accessibily for to predict it´s solubility. There are also other usefull tools for characterisizing the molecule.

I intend to use the free license as a university student for the sole purpose of drawing chemical reaction schemes in lab reports.

I have perviously been working as Ass. Prof. at the chemistry department at Umea University. Today I work at a science centre run by the university where I lecture in chemistry for young visitors (from 5-18 years of age) in chemistry. In that respect it would be quite useful to have access to your product, i.e. Marwinbeans.

I absolutely love your product and look forward to using it in the future for help in all my chemistry, biology and bioinformatic classes. It is extremely helpful and a great visualization tool especially to me as a student and tutor. Keep up the awesome work! ChemAxon is a phenomenal company and has the best software on the market! Thank you.

The aim of my Master’s project is to investigate and use the impact of subtle electronic, steric and entropic effects on the stereochemical outcome of the 1,5 anti – aldol reaction and extend the application of diphenyl silyl bis-ether protecting group in different methyl enolates. According to previous results from Victoria University in the model study of the aldol reaction for the connection of the C12-C11 bond of peloruside A, the 1,5 – anti induction proceeds successfully with diphenylsilyl bis-ether as the protecting group. These results are in agreement with the pi-stacking model proposed by Stocker et al. The phenyl groups of the silyl acetal interact with one face of the enolate, and the molecule also adopts a twist-boat transition state and leads to an enolate facial selectivity. This effect also leads the aldehyde to adopt a conformation in which its formyl hydrogen points towards the phenyl rings to minimise the steric effect. More recently, a computational study of the 1,5-anti aldol reaction was reported by Paton and Goodman. The lowest energy conformation is the boat-in conformation. It was also noticed that the distance between the beta-oxygen and the formyl hydrogen is remarkably short (2.36 Å), thus Paton and Goodman postulate that an unusual hydrogen bond is formed in the boat-in conformation to provide extra stablization compared to boat-out. The alkyl chain has to fold in which is sterically unfavourable, but the stabilising C – H --- O bonding compensates for this. Therefore, my research is to investigate which model is more reliable and since Goodman's hydrogen bond is formed in their proposed TS, the calculation tools and their packages of MarvinSketch will be very useful for my research. Thank you.

I would like to use chemaxon to understand more complex chemical reactions.

we use carbohydrate chemistry as tools to synthesis potent drug

I am interested in studying the novel compounds found in mycelia and pathogenic fungi.

I am an undergraduate student, I intend to learn drawing molecule structure using software programme for preparation in my final year project. organic synthesis chemist is my aim. I want to give some contribution to chemistry communities in the future. thanks..

I'm a PhD student in mechanical engineering and working on multiscale simulation of polymer nanocomposites. I would be pleased to use your solutions in modeling and analysis of different chemicals needed for my study including organic and inorganic materials and catalysis.

I am currently working on a medicinal chemistry research project involving synthesis of potential modulators of Adenosine receptors. I learned about Marvinsketch through the use of Reaxys database and I find it user-friendly and extremely useful.

I am a student of Chemist carrer, I am using the software in subjets like organic chemistry and it helps me to understand the mechanisms of the reactions, sometimes my teacher wants homeworks made through computer software like Chemdraw but I cant afford pay it, so I think this software is the perfect alternative

I am a student learning organic chemistry.

PharmD candidate, license needed for medicinal chemistry course.

I am a senior undergraduate BS Chemistry major/ Gerontology minor. I really love to use the color Marvin Sketch ball and stick models for my lab reports because they are so beautiful. And I learn as much about my molecules from the various models I make as I do from the Marvin models. For example, we recently made metallated and free-base porphyrins in lab and Marvin wasn't happy with the bond lengths of the metallated version; so I shortened all the bonds and realized that the metallated molecule is quite a bit smaller! Anyway, the drawings are lovely but predicting the NMR is impossible. Two years ago I USED TO easily predict the NMR spectrum with Marvin, verify (and learn from my results) but now that the programs have changed, I've lost about 16 hours trying to get it to work! Why is it so complicated now???

My research concentrates on design and synthesis of novel organic compounds which have potential for pharmacological activity. Intended uses of ChemAxon software include drawing chemical structures and simple geometry optimization (drawing for lab notes, publication and quick preparation of input structures for quantum chemistry, docking), prediction of compound properties (e.g. LogP, LogD, pKa), prediction of NMR spectra to speed up structure confirmation and proton assignment. I am also interested in testing the functions offered by JChem in the fields of drug discovery and compound database management/analysis.

Calculation of IR, Raman and UV spectrum of conformers C7H9S2O5F3 will be done in work. Finding of conformers.

My intention of applying for the research license is simply to have access to all the available features of Chemaxon available to benefit me in my undergraduate study of general and organic chemistry.

I'm a teacher in a Danish gymnasium teaching biology, chemistry og biotechnology.

teaching and learning resource for my self and other students

This is a molecular biology research lab where solutions of various compounds have to be prepared. The ChemAxon Marvin plugins will be used to find optimal solvents/pH etc.

I am teaching organic chemistry (first course) to the students of organic chemistry degree (BsC)and also stereochemistry for the master degree students (MsC). My research intersts are focussed on medicinal chemistry and drug discovery. My web page is: http://www.unifi.it/dipchimica/CMpro-v-p-218.html

We are carrying out research in an academic setting.We are working to target the human immuno deficiency virus.We would like to use the chem axon for building a data base for our compounds.

I´m a student that are working with a project in the Medecinal Chemsitry group in Gothenburg University. My goal is to create a computional model with REACH molecules, I´m gonna use this model to predict other molecules such as allergenes. Depending on the orientation for the molecules that I´m predicting I can predict their behaviour. The goal is to find molecules that can replace toxic substances that are being used commercially. Primarly I´m going to use Jchem for Excel to convert CAS NR. to structures that I´m going to import to a computional program to do QSAR calculations.

Research in the complexation of antibiotics with humic substances. Use of MarvinSketch for the calculator plug-ins such as pKa, logP and logD, tautomer and resonance calculators.

I am an undergraduate student in health sciences and I am taking second year organic and biochemistry. I am not doing any research but the Marvin software so far has been very helpful with my homework. Thank you, Daniel Kazandjian

I'm working on metabolic network reconstruction of Drosophila melanogaster. One of the function(protonate) of the "subliminal" toolbox for reconstruction requires ChemAxon software and data files.

Isotachophoresis of carboxylic acids in human serum

I am recently working on HIV-I capsid inhibitors, for the same i am using the commercial software schrodinger, phase for pharmacophore development and 3dqsar. I came across this software. The designing of HIV-I capsid inhibitors are the emerging area of research area now a day. For validating the model i have to use another software, and yours will be helpful to me for conducting the research in positive direction.I will definitively acknowledge you in my publication. (At present I am in st johns university as BOYSCAST fellow(DST, Govt of India)

I am a data curator for the IUPHAR database, based at the University of Edinburgh. I require JChem for Excel for chemical curation purposes.

MEMS CHEMICAL RESEARCH, MATERIAL RESEARCH USAGE

I work as part of a team at Cambridge University carrying out research into the potential of inhibitors of a protein-protein interaction for the treatment certain human diseases. We intend to use the Chemaxon database software to store biological and other data obtained on our compounds and to share this within our project team (who will be separately registering for the academic package).

I am a chemistry major at California State University, Sacramento. I recently joined an undergraduate research group supervised by one of my professors and I would find this software extremely useful in my personal studies and my research.

the license will be used as part of a presentation for a course where the learning program will make

I am working with short peptides (beta sheet breaker peptides) which can inhibit the aggregation of Amyloid beta peptides. I want to calculate logP, Pka and other properties of the short peptides. Therefore, I found and would like to use ChemAxon software. Thank you very much.

I wish to use it for teaching so that I can generate clean structures in my lectures. For research, I want to be able to use the software I download for selection of appropriate chemicals to study in my investigations of the thermodynamic properties of non-ideal systems.

Teaching in chemistry I will use the software (marbin) to demonstrate certain basic chapters in organic chemistry, e.g. isomers, conformation, geometry.

I am a Ph.D. Student who works on a Medicinal Chemistry lab. We are working on GPCR's, enzyme inhibitors mainly. Most of student in this lab are doing structure/activity relationship mainly on targets which have no molecular modeling data. So, tools that you propose could help us in the conception of our molecules on our respectives targets. I'm sorry for my English level. Thank you for reading this apply.

Research on agonists for GPR40 and GPR120 receptors. Use Marvinsketch for modelising my small molecules.

Molecular interaction and binding in animal model

El propósito del uso de este programa es facilitar la presentación de estructuras moleculares, tanto en documentos escritos, como proyecciones en público. De igual manera, el uso de este sofware facilitaría el entendimiento de algunas propiedades moleculares a partir de cálculos.

Use of Marvin software to develop and implement teaching of structure drawing, identification, testing via web-based (JAVA) platforms.

I'm a pharmacy student currently studying in University of Malaya

My main goal is to apply new bio-orthogonal chemical reactions to advanced chemical probes in the identification of small molecule - protein interactions.

I belong to a molecular dynamics group interested working on a wide range of molecules from drug-like ligands and macromolecules like protein-DNA complexes.

I am currently a 2nd year student at York University (Toronto, ON), and I'm taking organic chemistry & biochemistry, and these subjects require me to draw molecules on the computer. I've tried a few free tools, such as chemsketch, and used MarvinSketch as a part of aceorganic. I liked MarvinSketch much better than chemsketch, and I would really like to have an opportunity to use it on a regular basis.

My research mainly focuses on the discovery of novel anti-cancer agents in nature materials. Marvin beans is a useful tool for me to understand the physical and chemical properities of new anti-cancer agents.

Teaching: Organic Chemistry for Majors. Research: Synthetic Organic/Bioconjugation Chemistry

Protein structure relationships, including experimental (X-ray protein crystallography, biochemical assays, mutagenesis, small molecule screening) and computational methods(docking, molecular dynamics). I use MarvinSketch to prepare ligands for docking/MD. See example in the following recent paper in which I cite your software: Lucanthone and Its Derivative Hycanthone Inhibit Apurinic Endonuclease-1 (APE1) by Direct Protein Binding. Naidu MD, Agarwal R, Pena LA, Cunha L, Mezei M, Shen M, Wilson DM 3rd, Liu Y, Sanchez Z, Chaudhary P, Wilson SH, Waring MJ. PLoS One. 2011;6(9):e23679. Epub 2011 Sep 15.

Chemaxon products will be used for Public Academic Teaching using free software. Chemistry tools with such high quality are difficult to found and they are required to fulfill our standards. Thanks

qsar and qspr study of different type of organic compound. in this study show of drug design and qsar and qspr calculate the corelation of different organic compound.ther are use many topological index vs smti, gmti, wiener index, harrary index, randic index, szenged index etc. and use different type of physical and biological properties.

I want to import pictures into excel. I haven't looked into all of the software you have. This is my first year teaching so I am not sure exactly what I will be using.

I am a second year Chemical & Fuel Technology Engineer studying at the University of Sheffield. This software was advised as useful help in my studies. I would like to familiarise myself with applications used in Research & Industry To add depth to my academic work. A 2year license should be sufficient.

General undergrad learning tool

I am performing chemical screens using zebrafish embryos. InstantJCHEM was recommended as an application to open and work with .SDF files.

I'm teaching Chemoinformatics and Computer-aided drug design for graduate students

I am studying for genome-scale metabolic network. The genome-scale metabolic network is made up of metabolites and reactions in cellular metabolism. To better describe the cellular metabolism, it is important that accuracy of information on metabolites and reactions is need in genome-scale metabolic network. To this end, marvin software was needed to obtain pKa value of cellular compounds such as metabolites. I want to know that pKa value of metabolites under cellular environment which has specific pH value. Also, I appreciated ChemAxon for providing information of compound conformation. Finally, I appreciate ChemAxon that providing great chance of improving my research quality relative to reconstruction of genome-scale metabolic network. Thank you.

Use of JChem to apply the Lipinksi's rule to some compounds with possible pharmacological activity.

I need some application for my diploma presentation. Without your tools i will spend hours in front of my computer instead in the laboratory, experimenting with polymer paints and coupling agents.

I 'am a master graduate student. I'am interested in the "Absorption of Active Molecules by Hair" and plan to study in this field. The research would go much more smoothly with the help of your software.Thank you very much.

Use for lipidomics and metabolomics data analysis of lc-ms result. Best wishes, Reza

I investigate the problem of the prediction of NMR spectra for porphyrines.

Visualizing chemdraw files, editing them for publication, conformational searching, pdb viewing and editing, smiles strings reading and creating, naming of molecules

My research involve block0copolymer self assembly for nano templating. It is also involves the use of mono-layers and self terminating processes as with MVD fabricated layer. The goal of my research is to fabricate vertical organic devices based on the above and to study their electrical properties.

To help College Students understand chemistry, its representations and its reactions

We already have a research license for Instant JChem but I prefer to work with Jchem for Excel since I found it more convinient. I am not going to work with it on our main database because the software is still in trial period.

Hi, I work with single-crystal and powder diffraction techniques for a structure determination by Ab-initio methods, I hear about of the chemaxon products in a recent conference.

I am interested in organic chemistry and now I want use this software to predict the pKa and HBDA. Please give me a try. thanks.

Use for pharmaceutical research

Computational toxicology and pharmacology

I require the license to complete assignments using MarvinScetch software.

I want to research more about organic chemistry so I will be able to furthermore understand it and become part of another field some day.

I want to use this software package for my current research regarding design and synthesis of drug-like molecules. I am also planning to use this software package to maitain my current lab inventory so that my graduate students can find the chemicals in the lab easily and use them wisely.

Please give a brief description of your research or teaching aims. Please include all aspects of usage

I will be using this software to write up lab reports for my 3rd and final year projects to make my reports look professional and neat

We are working in the area of innate immunity in Aquatic animals. In our project funded by Government of India we are trying to model some toll like receptors in Indian fishes and finding some stretches that are recognised by some useful ligands or drugs. in this regard due to unavailability of ligand structures in PubChem, Drugbank, KEGG etc. we need to draw the ligand structures which can be used for docking studies.

I aim to use this software to expand my knowledge of organic, inorganic and biological chemistry as I progress through the degree course. I believe that it will help me further my understanding by providing 2 dimensional and 3 dimensional models of the chemical structures I'll study. Being dyslexic, I find the key to understanding chemical properties of a compound or molecule is to be able to see it. MarvinSketch allows me to view it's shape, functional groups and structure from many perspectives - this is something I will find incredibly useful when covering complex material during the chemistry degree. It will enable to me to see the molecules I am working with, and therefore attain a much more solidified understanding of there properties.

Evaluating the shapes of complex organic molecules to determine aspects of chirality and reactivity in biological systems.

I am 4th year student and I am working on my thesis to synthesis a new MRI contrast agent.

for research

My lab has been developing small molecules that are specifically targeting metal ions associated with amyloid species. We would like to screen a wide range of compounds. This program allows us to understand our compounds better in solution and their interaction with the peptide.

We have successfully identified a novel class of CDK9 inhibitors that selectively induced apoptosis in patient-derived CLL cells. This project aims to: 1.optimise the current lead series for CDK9-selectivity and specificity; 2.identify preclinical lead compounds as potential therapeutics.

The aim of my research project is to study the influence of barometric pressure to transdermal drug delivery and xenobiotic penetration into the skin. I need to select some molecules with the right set of physicochemical properties(molecular weight,LogP and pKa) which Marvinsketch software will be of tremendous value. Then I will study them performing experiments with Franz cells.

I study trace amine associated receptor 1 (TAAR1) and its relationship to methamphetamine abuse. I will use the software to look at the physical properties of methamphetamine and suspected antagonists.

development of small molecules for the tratment of Parkinson

ChemAxon’s Standardizer

Development of new detection principles for Capillary Electrophoresis for analysis of biomolecules.

The Royal Society of Chemistry is re-launching its educational resources on a new e-learn website. I have been asked to produce new educational material for the site. There are two drivers - (a) to provide interesting and relevant contexts for the application of physical chemistry prinsiples, (b) to show how the chemical sciences are tackling the RSC Roadmap challenges. One area I am looking at is medicinal chemistry. I have developed a large number of resources so far, including practical work. However, I would like students to investigate the prediction of pharmacokinetic properties of molecules. This will get them used to using drawing tools (and therefore increase their understanding of molecular structures) and to apply ideas about solubility, rates of dissolution, ionisation and dissociation constants, distribution and partition coefficients, and permeability. My thoughts are to encourage schools and colleges to use Marvin to make predictions. So, if successful, I hope that many in the UK and in other countries will apply for a teaching licence. Use of Marvin would do a great deal to engage students in this (for many) novel area of chemistry - increasing their interest in the subject and the possibility of stuying chemistry beyond school. Dr Ken Gadd, FRSC, CChem

Pharmacognosy Structural chemistry of organic compounds Natural Products

To find different analogs of a drug . To do clustering of various molecular clusters . To analyse results so as to make drug more effective against its receptor.

HTS of small molecules, scaffolds, and proteins to enhance various aspects of human, mouse and rhesus stem cell and ips cultures.

The aim of the project is to virtual screen small molecules and compare the similarity between them.

I would like to use your software to improve my abilities in visualizing organic reactions and also learn more about modelling biological molecules. I wish to improve my mental visualization and therefore accomplish a better understanding of organic chemistry for future research positions. Thanks.

use of marvin sketch to draw molecules like this software because its available for mac win and linux used with sybyl and other 3D QSAR'S softwares

I'm a chemestry student at the LMU in munich and I need the software for my journal. Thank you

I am doing my undergrad and would like to use this software.

I use this software to write chemical form and discussion

Dear Chemaxon I am a developer of this site: https://umbbd.ethz.ch/predict/ This site employs the MarvinSketch Applet. In order to make developer tests locally, it would be helpful if I had my own private license. Many thanks and best regards, Emanuel Schmid

hi there, i am providing you with link of the university of mine http://www.uol.edu.pk/ and to verify as i am the student of it i can provide you the username and password of accessing my login in the university account as follows http://sis.uol.edu.pk/sis/MainForms/login.aspx username = dp01083132 password = 4180841808 domain = STDN i am the student of 7th semester of pharmacy department in the above mentioned university. so please grant be free liscense access for the respected software for pka calculations as it is prime important in drug designing strategy... i shall be highly honoured....contact soon

I am a 4.0 'starving' student considering a tutoring position. I learned more in one hour of building and naming with Marvin than the entire last week of classroom and home study. I'm in the MLT core program and will be at the school for 3 more semesters. This would be an INVALUABLE tool for me personally as well as for those I may be able to tutor.

ejercicios de laboratorio de química orgánica, principalmente.

I'm a student at St. Bonaventure university currently taking Organic Chemistry. I will be taking analytical, physical and biochemistry in the future, and am currently doing research about the regulation of cadherin-11 by miRNA. I'm especially interested in the NMR predictor for MarvinSketch. Thanks.

Chemistry for Engineers

I'm following a course on "Special methods of biorganic biosynthesis" and having these licenses would be very useful making me able to 'see' and elaborate the molecules I'm studying.

I use the software for construction of compounds database.

We will organize one-week seminar for students that will be focused on "Computational Chemical Genomics and Drug Design" and we would like to use your software within the seminar. We want to use it in our computer classroom which has 25 computers.

i need to use the pka prediciton

I would like to use ChemAxon software as a part of the molecular modeling project that involves molecular dynamics and preparation of compound structures for macromolecule-ligand complex building. We study interactions of viral particles with small molecules, and it would be important to have access to ChemAxon to speed up our preparation and visualization process.

organic chemistry reaction mechanisms in analytical chemistry

My research focuses on design and synthesis of the compounds in oreder to pursue a beter performance in analytical chemistry, there are many items need to predict, including the pka, log p, conformation, charge etc. Thus, i am urgently need to use this highly valuable calculation software.

We are a team of organic/medicinal chemists interesting in making new chemotherapeutic agents (antiparasitics and antivirals)

I am researching into predictive models based on toxicity. In this work I deal with a large number of structure files, sdf, smiles, mol file etc. Particular issues are faced with data quality, leading to a need to use standadrizer and structure checker. The ability to be able to fragment and cluster would also be of great benefit. Integration with Knime is also a plus. I will be very grateful of any software which can be provided.

Drawing structures to use id for essay writing and docking.

this key is needed in order for me to complete the assigned homework that was given. i have eto create isomers and in order to do this i need to obtain a license key

I work in a Medicinal Chemistry group, and thus need simple tools to calculate logP and pKa to incorporate them in SAR studies.

i want only for teaching purpose............

Synthesis of iminosugars as inhibitor of glicosidases

Teamleader metabolite analysis in Postitron Emission Tomography (PET) research. In which we detector radioactive tracer of metabolites in plamsa using RA-HPLC. Also I am working as a mass spectrometrist on a 5500Qtrap.

I've updated this application with my peralta system email address. Please let me know if there is anything else I can do to help. Thanks BRE

I am researching the synthetic organic chemistry as a specialty. I am researching chemosyntheses ologosaccharide synthesis process. When it uses daily, and the structural formula is used with academic conference presentation and the reseach meeting, etc. , this software is necessary and indispensable.

Im a student and I need the license to do a research for my chemestry class

As a member of the Ashley Spies group at UIUC, I split my time between experimenting with drug target systems on the bench and designing/testing novel virtual screening strategies for the said systems. Being able to perform and understand both wet-lab and in silico experiments allows me to rapidly test hypotheses devised in the theoretical phase of my research. Since we are not organic chemists, we rely on established chemical databases from third parties as a part of our screening effort. This is where I believe ChemAxon software will be its most helpful for us. I am very eager to begin learning the tools included in the Discovery Toolkit. I believe they will be extremely valuable to our own discovery efforts. Our group works on several different drug targets - one antimicrobial target, one apoptosis target, and one cancer target. We also have some smaller collaborations where we focus on the computational aspect of drug discovery. In short, we as a group fully support and agree with the ideology stated in the "academic license conditions for offer" - allowing academics access to your software is a very good idea: if your software is intuitive and useful, scientists will want to continue using when they are working in industry. Thank you for your consideration, and by all means take a look at our publications for a better idea of what we do. We hope to make full use of ChemAxon software for our research.

I will be using Marvin to include chemical structures, class hand outs, exams, and publications.

I am an undergraduate student. Major in Chemistry. I need to use ChemAxon to help me to learn Organic Chemistry.

I am teaching the Naturwissenschaften III course for mechanical engineers. This is an introduction to chemistry. I need to visualize chemical structures and explain why and how physical properties of chemicals relate to structure.

Morning. I'm Eliz, I really need this license for my research. My research is about analysis using High Performance Liquid Chromatography (HPLC), Thin Layer Chromatography (TLC) scanner, and for determining the usage of the stationary and mobile phase, I must know the properties of the active ingredient itself. Example of my research is quantitative analysis of ergotamine caffeine tablet after dissolution process. So, i really need this software. Thank you for giving the license!:)

Hello, I study the chemical interaction between proteins and carbohydrates. In my studies I design and create new proteins that can bind target carbohydrates. Occationally these proteins recognize more than one target carbohydrate. I will use the Chemaxon software to compare different carbohydrates and try to better understand and explain to other students how the chemical structures of carbhydrates differ from each other and hopefully also figure out what makes some of my proteins bind more than oe type of carbohydrates. Thank you for evaluating this application. Best regards Laura von Schantz

My interest is in ion channels in cancer cells. I would anticipate using the software to draw and create models of compounds we use in the laboratory to inhibit or activate these channels for use in my laboratory reports and presentations.

Initiate undergraduate students in Medicinal CHemistry tools and make research in this area associated with Natural Products area.

doing reasherch on o.4% carbon steel and comparing them to plastics

structures and interactions of amino acids with molecular environments

My project is to synthesize polyesters in aqueous suspension and I really need a tool for drawing molecules on my Mac for publications. It will mainly be basic 2D structures and reactions, but since I analyze my product with GPC and NMR I might need the program for slightly more advanced tasks.

I am the student of Eötvös Loránd University. I am studying chemisty at BSc I. I would like to use ChemAxon softwares for my studies.

Her doctoral research at UCM was primarily focused on the development of biosensors and mimetic biosensors for the detection of antibiotics. Projects included fabrication of flow-through immunoassays, and immuno-like assays which used artificial recognition elements based on polymers molecularly printed with the specific targets. She concurrently worked at Interlab Inc. in the analytical laboratory area as manager of the Liquid Chromatography section. After graduation in 2006, Elena joined the laboratory of Guillermo Orellana, also at UCM, as a postdoctoral associate, where she worked on the development of novel artificial fluorogenic recognition elements for optical sensors. At the laboratory of Professor David Walt at Tufts University, where she was awarded a MEC-Fecyt postdoctoral fellowship, research involved the development of novel platforms to be used for the detection of pathogens, biomarkers, and small molecules at the single molecule level.

Now, I do some research about systemic biology.

Educational purposes for medicinal chemistry grad students

wE ARE A LAB OF ATMOSPHERIC RESEARCH (LISA)AND WE ARE INTERESTED IN CREATING A LIBRARY OF OUR CHEMICAL PRODUCTS. THANKS

We just initiated a one to one netbook program for the students - I want to be able to have my notes available on the school website and have them concise as possible (including drawing of reaction and chemical structures) for the students to use if they need extra help or if they miss a day. Your software will help me achieve that goal.

I am a postdoctoral researcher at the University of Maryland working on genome scale modeling of organisms. The ChemAxon license will be used with the SuBliMinaL Toolbox from the Manchester Centre for Integrative Systems Biology (http://www.mcisb.org/resources/subliminal/) for balancing of reactions.

able to use an alternative to chemdraw to generate molecular structures to be used in presentations and for personal bookkeeping

Currently doing a research on Naphthenic Acid

Protein kinase inhibitor and singal transduction

Twin pore channels TREK and TRESK Twin pore channels are responsible for regulating the resting membrane potential. My interest is in modelling the structure of K2P channels. Kir channels Kir channels underlie important physiological processes. Renal and kidney function, hormone secretion, neuronal and cardiac excitability are affected by mutations in Kir channels which lead to inheritable diseases, such as Bartter's symtpom and diabetes. Kir channels open and close in response to ligands binding to the channel, a process known as gating. My research attempts to understand aspects of the gating and regulation process by using coarse grained and atomistic molecular simulations. I also started studying KirBac channels. Several crystal structures of KirBac channels are available (Gulbis etc) but they are all in the closed state.

I would like to use these software for the clustering of compounds obtained from the virtual screening of databases through pharmacophore or structure based. I had got a good review about this by searching in to google and I would like to go for this product. Always my acknowledgement will be there for any publication containing information or data made with this software. So I request you to please do the needful.

To better understand the learnings of my advanced level Chemistry course by means of interactive visual reference tools as provided by your software. To be used for predicting and understanding chemical properties associated with chemicals in your database, aswell as train myself to better hypothesise the reactivity of organic chemicals together.I find your software extremely educative.

I am a Microbiology major at Idaho State University and I am planning on doing research in Microbiology and/or Biochemistry as an undergraduate student. Primarily I will be using the software as a study tool but will be using it in a research capacity in the very near future. I also plan on matriculating to graduate school in Microbiology or Biochemistry and will continue to need software at that time.

I carry out chemical genetic screens on zebrafish using combinatorial chemical libraries.

Hi, Myh research evolves metabolite identification in plants using advanced mass spectrometry techniques. I am doing data analysis and need a reliable molecular property calculator. The Jchem was referenced in a recent ACS publication (ac2021823) and I would like to inspect and recreat their results. Hence this request. All the best, Nir Shachaf, The Hebrew University.

my research focuses on studying the fate of microconstituents in environmental systems. Many of the microconstituents I evaluate are pharmaceuticals. ChemAxon would be beneficial for log D, pKa and molecular characterization of these contaminants of concern

I investigate the systemic effects of drugs. For the generation of a database holding all the drug-related data I would like to use the Standardizer tool.

We use ChemAxon products to help us at cataloging molecules, mainly due to it's ability of giving the proper IUPAC name from the SMILES or the .mol file. We are now building a catalogue from the molecules usually obtained from Brazilian's northeast area, aiming to build a virtual molecule database to help on the pharmaceutical research in the near future.

Developing a synthesis of ionic liquids from pharmaceuticals and study of their physicochemical properties.

Prostate cancer (PCA) is the second leading cause of male cancer deaths in western countries.In castration resistant PCA, cancer progression occurs despite the presence of an androgen receptor (AR) antagonist. Therefore, there is a need to develop new strategies to successfully treat castration resistant PCA.Our long-term goal is to develop novel androgen receptor (AR) inhibitors based on AR-cofactor interactions for prostate cancer intervention. Our hypothesis is that structure based screening of focused libraries using computational and MCR will lead to identification of novel small molecule inhibitors of AR-cofactor interactions. This hypothesis has been formulated based on the success of this approach in identifying inhibitors for other protein-protein interactions, as well as the proof of concept for AR-cofactor disruptors provided by other groups. The rational is that its successful completion would identify novel AR-cofactor binding inhibitors that can be further developed into novel therapeutic agents to address the problem of drug resistance in prostate cancer.

applied to write an bachelor thesis, it's all about the examination of phthalimides and potential pharmacological analoges

To write chemical formulas of compounds tested as substrates or inhibitors for several enzymes tested at our department

My current research is dedicated to scaffolds analysis and qsar study of library of compounds involved in inhibition/activation MDR related transporters.

The main field of my research activity is the development of the new molecular tracers for PET/SPECT-imaging and endo-radioimmunetherapy of tumors, inflammations and pathological processes. I am mainly dealing with the preparation of precursors and unlabelled standards for C-11, F-18, I-123, 124, 125, 131 and conjugates for labelling with radiometals (Ga-68, In-111 and Y-86). I am also supervising undergraduate students and should carry out seminars for students (from the beginning of the next semester). I am going to use the Chemaxon software for preparation of scientific presentations and publications as well as seminars and for estimation of pharmacological properties of the newly synthesized compounds.

I am identifying potential phosphorylation sites on large scaffolding proteins by Src family kinases. Crystallization of individual Src family members bound to peptide substrates is a goal in the near. Manipulating the structure of possible SH2/SH3 domains within target substrates may help identify target tyrosine residues when considering previously solved Src family crystal structures. Increased kinase activity in inhibitor resistant mutants might also be managed more effectively by comparing the steric hindrance conferred by multiple gatekeeper-residue mutations and the size and orientation of several kinase inhibitors (PP1,PP2, imatinib, etc.).

I am a student

The software will be used for drawing of substrates and inhibitors tested on several plant enzymes studied at our Department, which are linked to polyamine metabolism.

I will be screening small molecule libraries against beta lactamases in the hopes of finding inhibitors. Instant JChem will be used to organize screening results.

I require it for learning Pharmaceutical chemistry 1.

I teach organic chemistry and i would like to use marvin sketch to draw structures for my students. This would help them understand nomenclature as well as the interplay between chemical structure and reactivity of organic compounds.

dddd

My work is part of the project "Structure-based design of new two-component system inhibitors". ChemAxon software would be used for analyzing docking experiments results (e.g. VS Explorer), generating a fragment library using known histidine kinase inhibitors (e.g. Fragmenter), characterizing and filtering of ligands designed by fragment-based growing (e.g. the Calculator plugins). Should you need any further information on my research, please do not hesitate to contact me via e-mail.

My main research interest locates in the phase transitions of metal organic frameworks. In that case, I woulf like to use ChemAxon products for structure analysis as well as basic reagant and product information source for experiments.

I am investigating the primary and secondary metabolism of allelopathic interactions between plants. The work requires maintaining lengthy lists of metabolites and pathways as well as information on the metabolites. ChemAxon software appears to be very useful for manipulating structures and names and managing illustrations of structures in lists of compounds as well as making it easy to perform structural searches online.

Looking to discover new antibacterials with low protein binding so they are easily distributed around the body.

New antibiotic scaffold.

I am a graduate student taking a medicinal chemistry course and this is a required program. I would like to also use it for my research project in predicting sites of metabolism.

Searching for bitter compounds in whole grain bread.

This software was recommended to me by a colleague. I am particularly interested in JChem for Excel. I synthesize small libraries of compounds and I believe your software would be very helpful in organizing my data.

I'm working on natural products with antifungal activity obtained from plants or bacteria. The general idea is to draw the main structure of the compounds obtained by NMR analysis, and compare them further with databases.

Soy profesor de química orgánica, trabajo en la UTPL, en el Instituto de Química Aplicada, en la investigación de metabolitos secundarios de plantas medicinales, específicamente en plantas del género piper, en la zona sur del ecuador.

I teach organic chemistry for students of Biochemistry and Pharmacyin the Universidad Tecnica Particular de Loja in Ecuador, my interest is to use your application to facilitate teaching and understanding of organic chemistry to my students

chemical structure of drugs

The primary use of this software will be to assist in investigations of interactions between biomolecule active sites such as enzyme active sites and their ligands; it may also be used to investigate ligand activity of the active sites of receptors involved in signal transduction pathways.

Molecular modeling for high school students

we describe a strategy for predictive modeling of microRNAs binding small molecules based on machine learning from high-throughput screen dataset for modulators of microRNA mir-21 a well studied oncomiR[#Tong and Nemunanitis, 2008]. We show the methodology is highly accurate with low false positivity. This methodology could be potentially used for computational screen of datasets before performing high-throughput screen as well as picking potential hits from large chemical structure datasets. To the best of our knowledge this is the first comprehensive analysis of predictive modeling of small-molecule modulators of microRNA.

This is for a personal use and for making a library of our chemical compound...Our team works on the synthesis of inhibitors of Tau's protein...

We aim to investigate the functions of organic cation transporters.

I have developed for microbial production of various alkaloids. I will use the software for research the property and efficacy of alkaloids and their derivatives.

I would like to draw a structure and get the nomenclature

Good morning, Let me introduce myself in a few words.My name is Tomas Bobula, currently studying PhD at Charles university in Prague. My field of research is mainly focused on organometallic chemistry especially cross-coupling reactions a nd metathesis (both olefine and alkyne). I've already obtained some successful results in my project taht you can find in European Journal od Innorganic chemistry, than in Tetrahedron and some resuts from heterocyclic chemistry in Journal of Heterocyclic chemistry (about my Diploma thesis). I'll be really grateful for a given licence because it helps me a lot a make my work and study much easier. I am interested in such useful software and I'd like to contribute somehow to its development. If this is option too please let me know. Many thanks and best luck in the future upgrades. contact: email: tomasbobula@gmail.com, tomas.bobula@post.sk, bobula@natur.cuni.cz phone:+420/775367299 (Czech Rep.) +421/917193730 Cheers, Tom Bobula

We are medicinal chemistry group involved in identifying novel inhibitors for various drug targets. It involves using de novo structure based methods at various stages followed by synthesis. So chemaxon software would help us in our research in various ways. Many Thanks for your invaluable support.

A neural network based drug discovery approach for the treatment of diabetic complications. Aldose reductase inhibitor designing by using docking and qsar

I am investigating the detoxification of selenite by phototrophic bacteria. The bacteria produce elemental selenium particles. At present time I am aiming at determining the chemical composition of these particles. I observed that they contain various chemical compounds, including intermediary products of the synthesis and degradation of the bacteriochlorophyll. Marvin is very helpful for representing these chemicals and interpreting the results of MS and MS/MS measurements.

Arbeitsvorlagen für meine Schüler Benutzung im Unterricht

I am teaching general and inorganic chemistry plus analytical inorganics My research is in the field of bioinorganic chemistry For both aims I could use ChemAxon software profitably

I am a PhD scholar and also a teacher. I am working on molecular modelling of some dye and need to draw structure and calculate some properties of these.

My research is ligand interaction with homology models of sodium channels. In particular, I am interested in the structure and properties of local anesthetics. I would like to use JChem software to compare members of this drug class.

We aim to introduce the Marvin sketch as part of one of our first stage modules in which we teach molecular graphics. Marvin sketch is an accessible program as it is available via internet. It has the powers to draw molecules for word documents, but also the possibility to create input files for additional programs such as Jmol and Gaussian. At the University of Kent we teach Forensic Science and Forensic Chemistry. It is important that the student are capable of represent molecular structures in a professional manner for documents and reports. Marvin sketch fullfil all these criteria.

Organic Chemistry in Natural product total synthesis

I want to calculate property of some compound .I have konwn the Chemaxon form my colleague,so i would try it.

I mainly develope new technologies of metabolomics, aiming to support the basic research of life sciences. I try the software to manage and search the compounds used in my metabolomics platform.

Research in the field of organic chemistry, focused on new compounds with specific activities. I want to in corporate decorated structures into an excel file to give a quick overview of the finished work.

I would like to use it in teaching molecular shapes and polarity in general chemistry. I will use the modeling in class and in lab.

I want to use your product to record some experimental data. My lab is mainly about the drug design based on the molecular structure. Thanks!

I am involved in the develompent of molecular probes to interfere with cellular signalling. I am designing and synthesising various chemical probes, e.g. photoactivatable ones, to study for example chemotaxis and inflammation. Furthermore, new methods for in vivo labelling and activation of biomolecules are developed.

I need to obtain a program to draw chemical reaction structures on a computer.

I'll need a software to draw chemical molecules when preparing teaching materials and when writing research paper. I used to use ChemDraw. Now I want to switch to the free academic version of Marvin.

I will be involved with calculating clogp and various other tools for molecular modelling required for my project.

In my research, the value of logp and pKa of small organic molecules should be calculated in Marvin Sketch before the experiments are operated. And some ref files must be converted into mol files by using Marvin. By the way, the drawing functions of molecules will be used.

Inhibitor designing against cancer EGFR receptor.

Currently a 2nd year chemistry undergraduate so need to have access to elemental analysis of organic and inorganic molecules, conformation information and the ability to check structures and draw mechanisms. It would also be useful to have a database to check molecules against.

The software is needed for a collaborative research project between computer science and biology. The biology group generates high-throughput-screenings of compound libraries with the aim to identify compounds to inhibit specific proteins. From a computer science point of view, the project shall be supported by a tool for interactive exploration of the data space. This also involves a visual representation of the compounds, which will be rendered using ChemAxon.

I desire to use this for academic research purposes and as a student of the University of Utah.

I am currently carrying out a thesis investigating ion mobility mass spectrometry. I am especially interested in using Chemaxon products to help understand conformation, calculate polar surface area and to find ionisable groups and their relationship to other calculated properties rapidly in a batch mode.

I am actually not the professor but the student, I would like to show the possibilities of informatic molecular modeling and how easy it is using programs such as yours to view molecules and possible reactivity, in order to properly show to teachers what they could use to teach instead of plastic molecular models I'd like to be able to use the whole program. Thank you.

My laboratory undertakes drug discovery in the areas of cancer and neglected diseases. We develop assays for identifying compounds of interest and the subsequent downstream functional studies. We work in close collaboration with chemistry groups.

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Preconcentration of Phosphopetides in microchips.

Chemistry

The G-protein-coupled receptor 120 is a potentially interesting target for mediating free fatty acid-stimulated glucagon-like peptide-1 secretion. GPR120 is expressed preferentially in adipose tissue and the intestine, and stimulation with FFA increases the secretion of GLP-1 from L-cells in the GIT, which leads to several desirable effects. • Efficacious glucose lowering • Body weight lowering • Potential to halt disease progression This thesis will be directed towards design and synthesis of new GPR120 selective agonists, with the aim of exploring structure-activity relationships and the binding mode of the ligands in the receptor binding site.

- Do syntheses - Check purity - Write reaction mechanisms

Will be used to calculate logP of novel biomaterials.

Biochemistry and other applications

My research aims to understand the interaction of compounds with organic cation transporters. I am testing a wide selection of compounds and trying to develop pharmacophore models for these transporters. I will use ChemAxon to look at the 3D structure of these compounds and predict their physical properties such as LogP, pKa and others.

Maintaining a biochemistry database for use with metabolic models: http://seed-viewer.theseed.org/seedviewer.cgi?page=ModelView

I intend to use Marvinsketch in upper-level courses in Organic Chemistry (synthesis, mechanism, structure). This software will allow students to prepare presentations on chemistry topics. It will improve the quality of the presentations, and give the students practice drawing detailed visuals that will be valuable later in scientific careers.

RNA polymerase structure RNA polymerase inhibitors

A database containing about 20,000 compounds has been established. And some data mining researches are being done on this database, including cluster analysis and so on.

I had molecular modelling during masters. Now I wanted to try with MD and try to incorporate wet labs with MD if possible. Also Chemo-informatics will be really helpful.

I want to do chemoinformatics studies of the databases I have created

Im taking organic chemistry right now at CSUSB and our teacher assigned her homework through OWL.Cengage.com which I always go to practice organic chemistry not just for the class itself but for the MCAT as well.

We are looking at the plant uptake of munition and munition-like compounds from soil. We have been searching for package which allows various physicochemical properties such as logKOW, S, VP to be estimated, because most of the (N)-compounds we will be working with have not been fully characterized. However, we have not encountered any satisfactory package so far, perhaps due to the fact that most of these compounds are in the lower logKOW range (~1 - 2.5) and they have significant H-bonding component in partitioning. Most estimators produce poor estimates probably due to (i) insufficient training, or (ii) inadequate/inaccurate account of H-bonding. We are very interested in using the ChemAxon package for our study.

I am a graduate student research in the Bernhard O. Palsson lab. The lab's focus is applying systems biology to the engineering of microbial metabolism. I am working to establish a metabolomics platform for the lab.

I am a current student taking an organic chemistry course this year at Southern Utah University. Our teacher has us research and write papers examining different chemicals that are making the news or are just interesting to us. He requires that we draw the chemical structures using some form of chemical structure software. I would use MarvinSketch software to accomplish this requirement by drawing the structures and saving them as images that can be added to my word documents for each assignment. This would help enrich my learning experience as I strive to master the concepts taught in class and build upon my own independent critical thinking skills.

My field of research is the application and development of metabolomics techniques especially in the field of personalized medicine and biomarker search in exhaled breath condensate. In order to adapt technologies of the young science "metabolomics" to the state of the art and experience of more mature 'Omics sciences I (we) need a proper data managment tool allowing me to handle data such as Metabocards from HMDB. With best regards Franco Moritz

I am teaching biochemistry in the first year of biology studies and I need a tool to make my courses more attractive. I will use Marvin suite to make nice figures of biomolecules for my courses only.

Will use to introduce students to chemical drawing software, to facilitate learning by having students create their own chemical structures and to teach the processes by which go into this. While this software will more than likely be overkill in the high school setting, getting students prepared for the next level of chemistry no matter how slight can only be beneficial. Thank you Tony McCutchan Winterset High School Chemistry/Physics

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Chemical bonding and geometry. Properties of organic compounds.

Organic chemistry and biochemistry research

A tool for the molecular docking.

I teach Undergraduate and Masters level students in the Pharmacy Program at Aston, and I wish to use ChemAxon software in the context of drug design and drug discovery. I have an extensive history of research in a variety of areas (~150 papers, +books, etc). Having moved to Aston, I wish to reactivate my interests in cheminformatics (D. R. Flower, “On the properties of bit string-based measures of chemical similarity,” JCICS, vol. 38, no. 3, pp. 379–386, 1998).

I plan to use this software for studying purposes only.

Teachers (about 15 peoples), in chemistry department would like to use your applications to help teaching chemistry to students in our college (about 6000 total, 400 involved in chemistry).

Using to design and model precursors used in Atomic Layer Deposition.

i need this software for a word in my university

Research aims: -drawing reactions schemes -drawing structures of inorganic, organic and organometallic compounds -drawing schemes of chemical equipment

Biochemistry student

Multiple-steps organic synthesis, characterization of organic compounds by HPLC, LCMS,NMR and IR

Student of Biomedicin at Southern University of Denmark. Use in chemistry course.

Hello, I am Wonjun KIM and the master candidate of Metabolic & Biomolecular Engineering National Research Laboratory(MBEL) in KAIST, Republic of Korea. My research area is Systems biotechnology which is the application of science and technology at systems level to living organisms as well as parts, products and models thereof, for the production of knowledge, goods and services. I want to get the Marvin software license for research, especially for identifying pKa values of chemical compounds in various conditions of pH. These pKa values are incorporated to genome scale model which can predict the gene target of knock out or amplification for improving the yield of desired products. To get this information, I needed to download .mol file form KEGG website and transfer it to the Marvin software. I noticed the Marvin programs are suitable for this kind of work, because it can be handled easily and user-friendly. In addition, sometimes I have to draw some chemical compounds for presentation usage. I think there are lots of things that can be done by using this software. These are the reasons why I need your software license. I hope I could get the license for my research. Thanks for reading!

Research work mainly comprises of identifying novel drug targets of mycobacterium tuberculosis,their structure determination and subsequent virtual screening and lead development to design novel inhibitors against these drug targets. We need jc-search module for the library generation for the virtual screening of various small molecules databases which would enhance the quality of the database and would help us a great deal in the virtual screening.

i am a student of the faculty of pharmacy. I am not doing any research at the time, but i am planing to do it soon

I am studying in the doctoral programe Biomedicina and the programe is very useful for my study.

Synthesis of Kinase inhibitors via nucleophilic substitution of electron-poor heterocycles. Marvin is used to calculate the partial charges of halogen-substituted carbon-atoms in possible heterocycles to estimate if coupling reactions will work or not...

We work on development of quantum chemistry methods, in particular, ab initio methods. I plan to Marvin Sketch to provide inputs for computations.

Program will be used to draw organic chemistry reactions for use as a teaching aid in the classroom to supplement textbook readings. The program will allow for visualization of "modern" chemical reactions and to build step-by-step reaction protocols for reference in the lab.

I muss learn for state-comeptisn.

My intentions are to use these programs only to learn. I will not try to earn money from it.

work in the dermatology department, this software is useful to draw some of the tested molecules

Synthesis of carbon nanotubes. Analysis of electronic and magnetic properties of carbon nanotubes filled with metal-organic compounds.

Research involves analoguing compounds and running computational calculations for QSAR, software would be used to predict pKas to ensure appropriate charges for physiological pH in order to better model the systems being studied.

We are doing at the IBWF research and teaching in the field of biotechnology.

Working on enzyme evolution to use differents substrates in water /organic medium

For several projects chemistry drawing software is very useful. Seeing the molecules in a 3D environment can help interpret certain observations.

Research of PTP1B activities. I am the scientific research worker of the Department of Bioorganic mechanisms.

I am synthesizing Ugi compounds to find a optimal ligand that can bind to glycoproteins. My aim is to separate biopharmaceuticals and possibly to develop blood sugar testing kit.

iam using this product teach the subject very well

docking simulation

currently preparing my research degree in chemical engineering. application in simulation of the hydrolysis and degradation of biomass during thermal process. thank you

We use ChemAxon products to help us at cataloging molecules, mainly due to it's ability of giving the proper IUPAC name from the SMILES or the .mol file. We are now building a catalogue from the molecules usually obtained from Brazilian's northeast area, aiming to build a virtual molecule database to help on the pharmaceutical research in the near future.

we reserch on rational drug design for cancer therapy

I'm a chemistry teacher and I would like to use the Marvin software for organic chemistry courses as well as general chemistry courses. Particularly, the conformation plugin will be very usefull to me. (Sorry if there is some mistakes, english is my second language.)

I would like to be able to model molecules and complex structures for the general understanding of chemistry and molecular biology. I have found MarvinView a very useful and easy-to-manipulate programme, which I would love to continue using.

We use computational chemistry and experimental enzymology to study how enzyme shape is related to catalytic efficiency. A large part of our research focuses on highly flexible enzymes. We have discovered (and continue to discover) new ligands that change the shape, function and solvation of enzymes such as glutamate racemase. However, at this point in our research, we really need to have better tools for organizing our chemical informatics. I would like to use the many tools at chemaxon.com to help us sift through our data in a more efficient way.

We are looking forward to educate the undergraduate students in computational biology/chemiinformatics especially in those colleges where the management is not able to afford the highly expensive wet lab facilities. As a part of this we collaborate with the colleges and/or local universities and train the students through an Indian government (DBT) supported programme. We carry out our research on aspects of peptide/protein based apoptosis inducers as anticancer agents and their possible interactions with the small molecule drugs.

I will use the software to prepare pictures (mostly 2D/3D molecular structures and geometries) for ppt for 1st year general chemistry course for engineers. also the calculator plugins will be used in classroom

I am doing FTIR and RAMAN spectroscopy of membrane proteins in order to determine structural changes throughout their reaction cycles. Thus I am interested in doing DFT and Force Field calculations of chromophores which I would like to model and relax with your software before handing them to Gaussian or equivalences. I do not want to be forced to use Microsoft products to achieve this, so I am very glad to have found a Unix alternative to ChemOffice.

I am investigating the use of structure-based drug design to discover new treatments for trypanosome infections. The putative drug target is an enzyme reported to be essential to the parasites. I have performed a virtual screen (not using JChem) and I now wish to use JKlustor to determine Maximum Common Substructures amongst active compounds. Other modules within the JChem package may also be useful later in my PhD.

My research team works on nuclear oncology, specially in the development of new radiopharmaceuticals for imagery or therapeutics applications. For these works, I need to obtain an academic research licence to your software

Synthesis of macrocyclic analogues for analysis of its anti inflammatory properties as an inhibitor of VCAM 1 and it's activity in COX-2. Usage would entail report/thesis writing

I am interested in synthesizing new heterobifunctional crosslinker molecules. I just need a chemical drawing program to make professional-quality drawings of the molecules I design. The lab I work in studies chromosome segregation in meiosis and mitosis in mammals, if that's relevant.

I am mainly interested in Virtual screening, molecular similarity and molecular database management.

Molecular research methods and scientific advancement. Application of internet resources for the benefit of science in general. Testing of hypotheses and research conclusions.

Undergraduate teaching at a german high school

TRAINING AND RESEARCH ONLY

I work on the synthesis of chiral catalysts derived from Binol and I characterise them by spectrometric methods and theoretical methods. Please I want principly the NMR calculator. I have already the licence for the previous version but as I see it does not work for nmr prediction.

Our research is concerned with the development of novel methodologies towards the total synthesis of natural products and simplified analogues with the aim of developing novel anticancer agents. The easiness of use of Marvin as well as some of the tools available for the prediction of acido-basicity, solubility, H-bonding and other properties for drug design, but also for the reactivity of some intermediates (orbitals, conformers, charge density) make Marvin a handy software for our research.

To produce images for assessed coursework

i need for this licences

Interaction of drugs with membrane systems. Calculate logP and charge of drugs.

I am student of MS Bioinformatics and my senior work is on In silico drug designing. I am interesting in calculating the descriptors for QSAR studies.

Liposomes in tuberculosis treatment

We are doing a research to find better analogues of existing drugs,i think ChemAxon software will be of great use.

Research on Photophysical properties of Some organic Molecules

I want to establish an analytical surface method to analyse the species composition of different Archaea in an environmental sample - I am especially interested in the question if crenarchaeol can be used as a biomarker in combination with a TOF-SIMS.

I am an undergraduate student so am not sure if I qualify for the license but thought I ought to check. I am currently writing a dissertation on the effects of The Heme Oxygenase -1 System on Atherosclerosis and am also writing a review on Agonists of the MC1R receptor and links to melanogenesis and skin cancer. Thank you for your time.

Hello, I would like to find all molecules similar to nicotine using your software and drug database so that i can test the new found molecule in the lab's wet-lab electrophysiology system. Thanks ilya

Currently I am engagaed in anticancer drug design and discovery research. On day to day basis I evaluate various physicochemical properties of the molecules that I intend to develop. The chemaxon software will be used specifically for academic purposes in determining drug-likeness properties of the molecules and other possible applications using this software.

Development of field portable mass spectrometer

This license will be used in several of our chemistry courses taught through our chemistry department in the College of Engineering and Natural Sciences. My department is attempting to get the software set up for use this coming spring semester.

i would like to give a better teaching experience to our student.

Im student in Master Degrees of Drug Design and hospital pharmacist intern. The aim of my study is to find molecules available for iontophoresis delivery in Raynaud's syndrome. I want to try the R-group Decomposition tools in JChem plugin on Excel, to evaluate the hits i could use for my experiment.

My research aims to predict the solid/liquid interface behavior of organic compounds in aqueous and solvent environment. I will apply the programme to enhance my research by: 1) predicting the properties of unfamiliar compounds; 2) drawing sketches and reactions which are ready for my publications.

topic:radiopharmaceuticals usage:calculate of some chemical properties

The study of interactions of proteins with ligands

Relate molecular properties of small organics to their adsorption behavior - uptake from aqueous solution by carbon adsorbents, such as activated carbon and carbon nanotubes.

Sponsored by Intel Corporation and Semiconductor Research Corporation, the project focuses on characterization and analysis of chemical reaction kinetics of chemically amplified photoresists under sub-millisecond heating using a line-focused continuous wave laser sources.

I am in a medicinal chemistry graduate student. I need to design molecules in my project. It be very useful to find the properties before I can make it. This tools will definitely give me insight for what molecule to make or not.

Our research program is aiming to develope a multiresidue determination method which covers almost 120 veterinary drugs.

general chemistry student at the moment. I need to type diagrams and will need the app in the future for organic chemistry course.

I need chemical drawing software to present my research in group meeting presentations. Predicting chemical properties of potential target molecules would assist us in choosing better lead compounds.

Our research aims to reveal the typical pollutants' toxicity

Using it in order to deal with polymer science, and molecular design, including monomer and catalysts.

I teach Chemistry to students in the age bracket 13 to 18. I have noticed that students find it extremely hard to visualise and interpret chemical structures of even the simplest of molecules, reaction pathways, shapes of organic molecules and isomerism. If permitted to use your software, I am hoping to facilitate this learning process in the classroom making it much easier for students to overcome these difficulties they experience. Thanking you Ryan

I use Marvin Sketch for mass spec, crystallography and routine chemical sketching.

Build the 3D-structures of small molecules for docking study

I am an Undergraduate Chemical Engineering student.

Research Aims: To study the fundamental reactivity of organometallic complexes. Methods: We perform decarboxylation reactions on metal carboxylate precursor ions within an ion trap mass spectrometer to generate reactive organometallic species. With organometallic ions in hand we use gas-phase ion-molecule reactions to investigate reactivity trends in the transition metals. DFT calculations are undertaken to uncover the mechanistic details of reactions observed in the gas phase. Usage: Marvin will be used to create figures containing chemical structures for publication.

We are planning to build an in-lab ingredient search system for Traditional Chinese Medicines.

Dear Sir/Madam, Presently, i am involved in QSAR research of biologically active compounds. The compounds involved in our research was been retrieved through literature survey. All these compound represented in via chemical name. In order to carry out QSAR research i need to convert the name to structure (SDF or SMILES format). Kindly i required the permission (license) to access the Name to Structure module for my research. Thanks & Regards, Dr.Shiek Fareeth Ahmed

I am investigating the repositioning of drugs for use in cancer therapy.

Research on Bcl-xl inhibitors by using fragment based durg design

Using computor simulation to built natural compounds toxicity.

I am a Student of Chemistry. I need it to draw organic Reactions. Thanks!

Lipidomics research, in context with human studies for a public university medical center. aiming to use ChemAxxon features for the library creation/searching of lipid, i.e. in context with the Lipid Maps database

Our work has been focused on small molecule screens in stem cells. We’d like to use the software to conduct chemical structure searches and structural modeling from identified hit compounds from our chemical libraries.

I am now working on the project about how electron transfers through PNA. In my study, PNA acts as a bridge connecting redox centers to its both ends and when voltage applied, electrons will move from one end to the other. This research can be applied to build nano-sized electronic device . It helps to understand the mechanism of some redox active proteins such as cytochrome c.

Natural product research, activity sreening of organic chemistry, mainly use it for conformer searching

I am working on the research in the polymer science. I need the software to analyze and design the chemical structure.

I would like to use the reactor for my phD study. The aim of my study is to model chemical reactions during ozonation of aqueous contaminants.

My GPCR Modeling group is involved in a number of projects on identification and optimization of pharmacological tool compounds. At the moment my interest in ChemAxon is primarily to use instant JChem to make substructure Markush queries in compound databases to select focused compound libraries. I have used chemicalinventory previously, and have found your software superior to for example eMolecules or Schrodinger Canvas structure search capabilities. I also have a PhD and MSc students engaged in projects in which I would like to evaluate the use of Marwin and JCHem for Excel. Thus, the request for dual academic and teaching licenses. Please find more information here: Me: www.farma.ku.dk/index.php?id=5839 My group: www.farma.ku.dk/index.php/G-Protein-Coupled-Receptors/11405/0/

Our laboratory does research in organic chemistry. We are approximately 120 persons coming from the university and insa of Rouen and the cnrs. We are going to use the software to create a database of molecules.

We are starting a research topic on the identification of anti tumoral drugs with a strong focus on exploiting computational tools in order to improve candidate selection.

prepare a compound library

finding inhibitors for bcl-xl

for chemistry lessons purposes

I am doing my research project in moecular electronics. It is basially about studying of electronic structure of various molecules and then using them as component in molecular circuit.

i'am a student doing research in to proteins. hope to use this program to visualise the mutations of several proteins

My research involves Fragment Based Drug Discovery and more broadly Medicinal Chemistry. The usage of this program would be used for cataloguing novel fragments synthesised by myself.

We are creating an online screening database to house information associated with high throughput screening of small molecules. In order to upload screening data onto this database, SD files must be created which include structure information. JChem is desired in order to create the SD files.

We are currently working on the design of gemini surfactant-based non-viral delivery systems for in gene delivery into the skin. Her project aims to design, develop and test novel, targeted gemini surfactants as well as establish a relationship between their structure and activity with the aim of controlling interactions with targeted cells and promoting high and prolonged DNA transfection rates in vitro and in vivo.

I use Marvin Beans, to create chemical structures for the reports I have to write during my chemical studies at University of Hamburg.

I teach how to draw strctures and energetically minimized it

the fragment based drug design of Mcl-1 inhibitors

I am a PhD. student which uses Linux, and i heard that this is the best free software in the chemistry field that runs in Linux to Draw molecules and predict NMR. I am no using it to research purposes, only for Drawing and predict NMR spectra.

I will be testing this software for use within our High School Chemistry Department

I'm studying 'Molecular life science' here at Lübeck University and look forward to extending my knowledge of chemistry. Therefore, i'd like to be able to use your program in its full dimension, especially because i will have to write my bachelor thesis soon. Kind regards, K. Becker

Small molecule drug discovery and development and structural modification. Based on our anti cancer drug that shows high membrane permeability and selectivity (highly toxic to a variety of cancer cell lines) in vitro.

My research is focused on understanding the mode of action of cardiovascular pharmaceuticals that enhance muscle contractility. My graduate work focused on determining the high-resolution NMR structures of these molecules bound to their target protein, troponin C. Now, my postdoctoral work extends that work to elucidate their mechanism in an intact muscle fibre. Since the charge state of these drugs are crucial in dictating their function, I am particularly interested in using the marvin sketch software to investigate the protonation constants of the small molecules.

My research is about functionalization of carbon nano particles using polymer materials. Furthermore I teach undergrads in organic chemistry lab courses with highly individual research tasks. So actually I'd use the program for teaching AND research. Which license is required then, you might decide. Thank you!

Drawing program for illustration of chemical synthesis and reaction mechanisms.

I'm installing and maintaining the software for the chem dept. student lab: General university level chem teaching.

Our priority research aims are: Development of regio- and stereoselective methods for the synthesis and investigation of structure, reactivity and properties of heterocyclic, carbocyclic and aliphatic systems containing functional groups with various heteroatoms, viz., O, N, S. The preparation of new biologically active compounds (antiviral, bactericidal, cardiotonic, antiarythmic, anti-HIV drugs, herbicides, insectoacaricides, etc.) and other practically important substances.

Rational Design of Affinity Chromatography Peptide Ligand Based on Three Kinds of Molecular Docking Software Molecular docking has been established as a powerful tool for virtual screening of affinity chromatography ligand which has been widely used for the purification of protein. However, none of these single docking softwares is considered flawless and false-positives exist frequently in the screening result. Here, by analyzing the molecular structure and property of carboxyl-terminal C2 domain inhibitor of human FVIII, in the present study, two distinct strategies were developed for the screening of the peptide ligand candidates in a combination of virtual screening softwares (Sybyl, Autodock Vina and Autodock) with the estimation of physiochemical properties (e.g. partition coefficient, the limitation of molecular weight) of the candidates. The results showed that the pentapeptide, WRDYW, had the minimum value of energy (-6.8 kcal/mol) and was further optimized to obtain a preferred ligand with a lower energy of -7.35 kcal/mol). Moreover, other five pentapeptides including YWYYD and DWNWW were obtained from another strategy involving the estimation of logarithmic value of partition coefficient. Using cystine residue as a coupling group, all of these ligand was immobilized on an matrix to prepare affinity adsorbent. The adsorbent prepared herein was used to isolate FVIII C2 from the resuspended solution of salting-out precipitate of the lysate in fermentation broth. The preliminary results exhibited that YWYYD ligand had a strong adsorption with FVIII C2 at pH from 6.0 to 7.5 whilst DWNWW ligand had a weak adsorption with the target at a certain pH. In a comprehensive consideration of the structure and property of the candidates, therefore, the strategy of ligand screening could help to find powerful ligand efficiently.

teacher students in biology

I am research scholar. I will really help me.

Working in Prof. Helleday and Dr. Martin Scobie in a cancer research program. I require ChemAxon software to analyse libraries of compounds and their calculated properties.

I am a student in Shanghai University, I'd like to use your software to finish my dissertation, and it's nothing about commercial. Thank you for giving me a license, thanks so much.

study drug structure

I research the separation of biological matter.

Teach computational approaches to structure determination and Drug Design,database design, in-silico screening.Expected to demonstrate use of applicable software such as chemaxon applications to design databases. Research in computational modeling, drug design and synthesis, investigation of mechanisms.

Structure-property correlations for neutral and ionic molecules

Hell, my names is Adam Zabloudil. I work as student in Charles University in Prague. I study Environmental Chemistry.

Medicinal chemistry of neurodegenerative diseases. Focus on Alzheimer's dementia. Development of kinase inhibitors, secretase inhibitors, and in vivo diagnostic systems.

My fundamental research activities within the institute of chemistry of CNRS deals with (supra)molecular electronics. It spans from material aspects (synthesis and self-assembly of organic (semi)conductors (OSCs: molecules, liquid crystals, polymers)) down to the exploration of optoelectronic properties (e.g.conductivity and charge carrier mobility)of self-organized OSCs. My lab (UMR5819-SPrAM(CEA/CNRS/UJF)) is locate within the CEA-Grenoble research center

I am a student and really would like to get a free license in order to fasten my study by using this program.

I teach introductory chemistry, a year long chemistry series for nursing and health-related fields, and a year long chemistry series for scientists and engineers. I would use your software to generate structures for my presentations, labs I write, and exam and quiz questions. I also teach online chemistry classes for Portland Community College. These online classes require that students use your software (or similar software) to generate structures for the assignments they submit electronically.

Dear ChemAxon, I am an Assistant Professor at UC Davis, running a physiology research laboratory and training undergraduates. I look forward to trying out your software. happy new year, -jon

I am teaching Chemistry 471 (physical Chemistry 3) at the University of Calgary. This course has a lab component in which students have to write a research proposal, conduct the proposed research and then write a final report on their findings. This research project account for 50% of their grade. This year, I want to teach the students to write a proper lab report including chemical structure which they are drawing rather than doing a copy paste from website. Marvin is the ideal solution for my class, so they will be creating state-of-the art lab report.

I do need a license, becaus otherwise, I can't make my prof's exercises online (we use Marvin sketch, for example now i can't draw isomers). that's the only reason I need it.

now, I am working to install the "Chimiothèque" of the laboratory

Bioengineering and metabolic engineering.

Used glycerol-dialkyl-glycerol tetraethers isolated from thermoacidophilic archaebacteria to synthesize a macrocyclic phospholipid. Will be doing mass spec on this synthesized lipid. Need to visualize what this lipid looks like and compare to ordinary phospholipids because trying to incorporate into model bilayer vesicles.

Pyrazinamide, a first line agent for the treatment of human tuberculosis, is itself a prodrug that requires activation by pyrazinamidase to form its active metabolite pyrazinoic acid, which has poor absorption and significant serum binding. Mutations in the Mycobacterium Tuberculosis pncA gene that abrogated the pyrazinamidase activity of this organism were shown to confer resistance to pyrazinamide. Since PZA is in fact a prodrug of POA, other prodrugs, like esters, could have activity against M. tuberculosis. These esters could circumvent resistance to PZA because they are activated by different enzymes, like esterases. The main question to be addressed in this work is the feasibility of using mycobacterial esterases to activate prodrugs of antimycobacterial. Specifically we want to emulate pyrazinamide by liberating pyrazinoic acid inside the mycobacterial cell wall. The difference is that the prodrug will not be activated by a single enzyme (pyrazinamidase) but by a large array of enzymes (mycobacterial esterases). However, humans also have esterases and there is the danger that the prodrug is hydrolysed before reaching the mycobacteria making the prodrug useless. It is known that stability is proportional to steric demand and activity is related with lipophilicity. Therefore it is important to calculate steric and lipophilicity parameters in order to obtain compounds with high stability and activity.

i required academic research for use in my studying . speccially structures and names (:

thanks

for calculating the chemical properties and for chemoinformatics study

i am a student of b.pharma in east point college of pharmacy. i found this software very useful for the researchers, students and teachers. although i am still a student, i am very much intrested in research and development of the chemical compounds.

Our department has recently received technology that allows us to project onto a screen and make our classrooms visual and interactive. We are looking to improve upon our teaching by providing the best visual representations of chemistry to our students.

My research interests include colloid and polymer chemistry, electrochemistry and nanotechnology

I am investigating the rational design of small molecule inhibitors of protein-protein interactions.

Conformer search

Our research is in RNA bioinformatics and we often draw structures of RNA basepairs and interactions of bases with proteins. I also teach biochemistry and have to draw structures for handouts and tests. I also intend to teach students to use the software so they can be properly trained for professional work.

I would like to use this software solely for the purpose of academic use. This will not be redistributed to any outside parties. I will use this for chemistry,biology, and physics.

Over the last year we have taught plant biochemistry to undergraduate students, mostly in Pharmacy, Biology, and Agronomy faculties. A series of difficulties to understand basic concepts of organic chemistry have been shown by studentes. The required software is thought to be an important tool for teaching, allowing to overcome some constraints in learning organic chemistry and biochemstry.

Aspects of mycobacterial cell wall biosynthesis remain fragmented, particularly those associated with mechanisms of PG biosynthesis and how the cell wall is 'stitched' together. A broad aim of my research involves understanding the mechanisms of mycobacterial PG biosynthesis and how this crucial cell wall structure is recycled during dormancy. Furthermore, I am also interested in how large polysaccharide structures are translocated and covalently attached to the mycobacterial cell wall. Biochemical and structural analysis of these crucial enzymes will shed new light on how mycobacteria assembles its murein sacculus. It will also provide invaluable information regarding subtle alterations that are present in mycobacterial PG, which could reveal potential mechanisms for inhibition and the eventual pursuit of new therapies targeted towards dormant TB infection. The advent of multi-dug and extensively-drug resistant TB means there has never been a greater need to identify new novel drug targets. Dr Alderwick is the director of the University of Birmingham Drug Discovery and Screening Facility (BDDSF). This cutting edge research facility housed in the School of Biosciences will enable our world-leading research groups to undertake cutting-edge drug discovery research using facility which contains both a Biochemical Screening Platform and a Phenotypic "cellular" screening platform. We also have a modest chemical library of ~40K compounds (diversity set). The software will strictly be used to enable our me (The Director of the BDDSF) to carry out a variety of analyses which would otherwise be extremely difficult to do. I would also like to use the software for teaching undergraduates and postgraduate students a variety of methods and techniques involving drug discovery. Luke Alderwick, Ph.D Director of the Birmingham Drug Discovery and Screening Facility (BDDSF) Lecturer in Molecular Microbiology E: l.alderwick@bham.ac.uk T: + 44(0)121 4145472

Teaching: We are interested in developing structure based learning programmes to support traditional lectures and to supplement laboratory work. We seek to assist weaker students, who have great difficulty in dealing with the conventions of chemical structures, using computer based exercises which allow the student to practice extensively and thus gain greater confidence and experience. We are also interested in designing computer based programmes which allow stronger students to explore the molecular world in a flexible, open way. Research: We have a interest in synthetic chemistry and organic photochemistry and use a variety of software to deal with structural and reactivity issues of the molecules we make and the reactions we explore. We believe that all research students should view the use of such software as a indispensible tool for a professional chemist, as natural as a magnetic stirrer!

I quite often need to handle with raw data of molecular structures such as Mol files with Pipeline pilot, so I'd really appreciate that if I can get a free license for using ChemAxon components on Pipeline pilot.

Design and synthesis of inhibitors

I use the program to optimize bio catalytic compounds for chemical engineering.

Drug transporters mediate the absorption, distribution, and excretion of a diverse array of clinically important drugs, including anti-HIV therapeutics, anti-tumor drugs, antibiotics, anti-hypertensives, and anti-inflammatories, and therefore are critical to the survival of the mammalian species. My current research focus on the understanding the functional regulation of the drug transporters by protein post-translational modifications and protein-protein interaction. I also establish a high throughput screen system to identify drug transporter inhibitors from clinical drugs and find quantitative structure-activity relationship within inhibitors I identified. Thus I need the help of JChem to extract physiochemical properties, QSAR analysis and ADME prediction. The long-term of this project is to predict potential drug-drug interaction risk in clinic related with organic anion drug transporters.

Identifying protein-protein inhibitors using virtual screening and x-ray crystallography. I would like to use the Marvin beans and associated plugins to calculate QSAR properties.

Polymer synthesis

I am teaching a course in medicinal chemistry this spring. I would like to include an exercise where the students connect to the ChemAxon web site, sketch in a number of drug molecules and compute some key physicochemical properties. These students are primarily focused on health fields and biology, but I think it is very important to introduce them to key chemoinformatics tools. I think these tools will become more and more important in the future and I want to give the students some understanding of what is available. I am also hoping to put together a more formal chemoinformatics course for next year and it would be helpful to incorporate some of the ChemAxon tools.

I would like to use chemaxon java library to perform a hierarchical clustering.

I am master student in biomedical engineering department. My research area is bioinformatics. Presently i am working on molecule simulation.

I will use this application for practice and studying to solve problems during studying for exams. I found it very helpful and hope to get the liscence. Nice regards. Max Markus

The software will find applications in drawing chemical structures and reaction equations for use in both undergraduate and postgraduate organic chemistry instructions. Students will be encouraged to use the software in compiling their laboratory reports and assignments, in preparing posters and presentations.

Generating sketches for internal praktikas. Generating sketches for research until the bachelorthesis in summer.

First Year Postgraduate Researcher in Organic Chemistry

I am presently working on drug designing and discovery of phytocompounds.

Nucleic acid and protein targeting by small molecular ligands for therapeutic gain. Research projects include cancer and pain control through pharmaceutically acceptable ligands. Biophysics and molecular modelling augments synthetic chemistry through predictive structural studies.

I am working on characterizing several different products derived from isatins using methodology developed on our laboratory.

fragment based drug design of Bcl-Xl inhibitors

My use is for First year College Level Chemistry Students to master Shape structure and behavior of various chemicals. I teach a course AP Chemistry

I am a student at kings college London and am currently studying pharmacy and am in my fourth year and am doing a study into novel heparanase compounds and require your software to tell me the logp, psa, hydrogen bond donors and acceptors and anything to help me develop a profile for each compound. thank you.

I am currently working on construction of stoichiometric metabolic network model for microorganisms. The reason I use your software is that the I need to calculate the pKa and charge information of some biochemicals.

I am working on Chemoinformatics and Lipidomics project. I need Chemaxon for structure drawing, visualization and molecular descriptor calculation.

QSAR modeling, MD simulation,Molecular docking, Structure based calculation, and so on.

Nitrogen-containing heterocycles are common structural motifs found in numerous biologically important natural products. Synthetically useful building blocks are the 5- and 6-membered nitrogen heterocycles that are extensively utilised in natural product synthesis and analogue preparation for the construction of pharmaceutically-active compounds. Despite the many studied routes for their preparation, such is the abundance of 6-membered oxygen- and nitrogen-containing heterocycles that new routes for their controlled synthesis are constantly being pursued. Although now the Prins reaction is well established in the literature, this reaction and its nitrogen variant the aza-Prins reaction, still surprises in what they can achieve. To study the biological activity of these compounds, there is increasing interest in the development of novel and efficient synthetic methods for their preparation and functionalisation. Building on the silyl-Prins reaction as an efficient route for the synthesis of dihydropyrans, the aim of the project is to develop and optimise reaction conditions with stereocontrol for the synthesis of piperidines and tetrahydropyridines by the aza-Prins and the aza-silyl-Prins cyclisations respectively, mediated by Lewis acids. I would like to take advantage of the free license for JChem for Excel.

Research on surface chemistry of nanoparticles for solar energy conversion applications.

The aim of my research using EnzMatcher is to investigate all possible pathways between two compounds and anlyze the candidates for the best possible route in the production of a target compound.

Use will entail demonstrating mastery over reactions and for note taking.

Molecular dynamics simulation and the prediction of electroparamagnetic spectra for soft matter systems.

Syntyhesis and characterization of organometallic complexes of noble metals. Applications as materials, catalysts and antitumor agents

I just want to use this software because it offers me many possibilities for research on a very high level.

I work on the synthesis of an analogue of proline and this incorporation in a peptide. I would the license to use the software to draw molecule and forecast the NMR specters.

I am going to do my research on antibiotics and I need to plot the chemical structures for the mode of action of them. Also my future job in the university since I will teach the students in Biochemistry field. All the best, Jawad

I want to draw some chemical structures.

Study of toxicity of chemicals in compliance with REACH regulation by means of chemometric methods

My interest is in structure-based drug discovery. I will be using Marvin's Sketch mostly for drawing chemical structures but I am also interested in using the other options within the program like NMR spectrum predictor and the molecular dynamics simulator.

This is for doing the research and teaching in cheminformatics

I am working on the development some bio-active pharamcophores particularly with antimalarial activity. In drug development theoretical calculations of a molecule like calculation of log p valus lipniski rules, their surface area etc plays major role, moreover with molecular modelling and with docking one can understand the function of drug and binding site of a molecule.

Devi ahilya university is the most reputed university in India. The School of Chemistry (now School of Chemical Sciences) established in 1972, is one of the leading Schools of Devi Ahilya University Indore and has played a pivotal role in research and teaching of chemistry in the state. The researcher of the department have published lots of research paper each year.We will be use the software for our research work. The School of Chemistry has very effectively played its role of training chemist scientists who are contributing significantly in the development of the state as well as other parts of the country. The School was founded with the dedicated services of Prof. W. V. Bhagwat, along with Later Prof. M. B. Antia, Late Prof. R. Kaushal and Prof. S. G. Harmalkar. Subsequently, many devoted members became the faculty of this School. Ever since its international status. It is the only School of the State which was honoured two times with the prestigious Katju award (Prof. N. S. Poonia for the year 1983 and Prof. K. K. Pandey for the year 1990)

I am teaching an introductory course in organic/biochemistry to a small group of students on an exchange program from Mexico's Tecnológico de Monterrey. the IUPAC naming of chemical compounds would be very beneficial tool for my students. thank you.

I use MarvinView to check the configuration of stereocenters. The structures I use are generated by conformational searches and there is a possibility that the stereocenters are flipped. Since there are many structures to be tested, I was searching for a linux software to automatically label the stereocenter and found MarvinView to be best suited.

producing images of compounds used in ligand activationg simulations.

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For my own personal use in better understanding regarding the chemicals we deal with in our lab. As noted, any publications made with the help of this program will be cited correctly. I will be the only researcher using this tool, but should other researchers in our lab need to use it we will apply for additional licenses per the instructions given.

Graduate Student in Polymers and Coatings

Class room purposes to teach reaction mechanism, stereochemistry, spectroscopy Generating lecture notes Reaction prediction and drug research

I work in a medicinal chemistry lab on Cystic Fibrosis. I synthesis compounds and submit them to screening. My aim is to analyze the biological data I receive back. I hope to be able to analyze properties such as CLogP and Total polar surface area and apply them to making new compounds.

I intend to use marvin to better investigate and complete my assignments in my undergraduate chemistry courses.

My research focuses on optimization programs to solve biological questions. One area I am working on is the reconstruction and analyses of genome-scale metabolic models. Therefore it is very important to know the correct charging of a particular metabolite.

i am doing for organic synthesis now iam develop for new molecule and compare the drug activity for old drugs.

I am currently working with both the University of Nottingham and Nottingham Trent University in promoting higher level advanced chemistry and biochemistry. I currently am a biomedical science MSc student.

in-silico screening

I am working on biological active hetero-cyclic compounds and need the software for chemical drawing and for evaluation of properties of synthesized compounds. Your software also help me to show the 3-D view and sterochemistry of reaction which are included in the syllabus of Master classes of chemistry.

I develope drugs for the treatment of Giardia infections. I have or I am supported under several grants for this purpose. We are developing new drugs using screening and computation and I need to tool to compute pKa, ClogP, ClogD, and form structures in a linux enviroment for computations.

Cesar Augusto TISCHER, completed his doctorate of Science (Biochemistry) at the Federal University of Parana in 2002. Publishes in Biochemistry, Structural analysis of carbohydrates and Nanotechnology Techniques. Between 2003 and 2011 was the coordinator of three research projects, currently participating as a collaborator and researcher in others within the UEL is where teaching and research networks with other institutions. Works in biochemistry, with emphasis on carbohidrates. Post-Doctoral at the Centre de Recherche sur les Macromolecules vegetable - CERMAV, Grenoble / France. The most frequent terms in the context of production are: NMR, Structural Analysis, reducing natural oligosaccharides, polysaccharides, gums Commercial, Lichens, Glycoconjugates, Mass Spectrometry, Glycolipids and cholesterol, Microbial exopolysaccharides and bacterial cellulose, microbial symbiosis.

My research involves development of theory to treat van der waals interaction in materials

Structure--property relationship of ionic liquids (ILs), Biomass processing with ILs, ILs and their interaction with proteins, natural product chemistry, ILs for CO2 absorption

Will be used to convert structures to IUPAC names.

I am a part of a new subject on third year of my studies, Drug Modelling. It will help me and my collaegues to be able to use advanced software like MarvinSketch in order to be able to research molecular properties. I would also be introducing this software to my teachers explaining its benefits to them.

Drug Discovery Unit Registering compounds in to Dotmatics using the compound structure.

Undergraduate research project. Aim of project is to carry out virtual screening of binding of chemical compounds on TB proteins.

I am a high School Chemistry teacher that has an Organic Chemistry class. I plan on using the Marvin molecular modeling software to help create molecules that can be used for both instructional and assessment needs.

We seek to use the IJChem and Marvin packages for our research. Thank you.

This will be used for Organic Chemistry course to draw out the molecules and run calculations with NMR.

We are currently developing a web application to provide access to a database of theoretical lipid structures. As part of this work we would like to provide chemical descriptors of those molecules on the fly by utilising the calculator plug-ins. The beta public instance of the web application is available at www.ebi.ac.uk/apweiler-srv/lipidhome . In the future we may also requires additional functionality of the Chem axon software but currently our only requirements are the generation of chemical descriptors.

In order to be able to predict and confirm biotransformation products of environmentally relevant chemicals in organisms, I acquire knowledge on the Dow values of my target compounds and their possible metabolites.

Organic Chemistry

We are currently developing a web application to provide access to a database of theoretical lipid structures. As part of this work we would like to provide chemical descriptors of those molecules on the fly by utilising the calculator plug-ins. The beta public instance of the web application is available at www.ebi.ac.uk/apweiler-srv/lipidhome . In the future we may also requires additional functionality of the Chem axon software but currently our only requirements are the generation of chemical descriptors. This is an open source, academic project.

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Currently I am working on the thermodynamics of the binding of small ligands to HDACs. Thereby I am trying to connect experimental data with bioinfomatic methods e.g. docking and MD-simulations.Also I am trying to design new ligiangs with better binding properties. Therefore I would like to use the Marvin-Suite to create molecular models and calculate the chemical properties of the ligands.

We are looking for an inexpensive program for drawing and simple analysis for our upper level major to use in their lab courses.

Use Marvin to help students name compound. And more importantly to have the students gain a greater apprecitation of the 3-dimensional structures of organic compounds.

I will study QSAR with your programs

We are engaged in the synthesis of novel inhibitors and screening of chemical libraries.I'd like the academic license to be able to visualise screening data, SAR and predict ClogP etc Sincerely Martin Scobie

We are screening small molecule libraries and need the ChemAxon software to manage all the data that comes out from the screens as well as chemical structures.

We are engaged in the synthesis of novel inhibitors and screening of chemical libraries.I'd like the academic license to be able to visualise screening data, SAR and predict ClogP etc Sincerely Marie-Caroline Cordonnier

Research on natural products, medicinal plants and new drugs of natural origin.

I am writing my final paper/dissertation about the phenoles and generally the volatiles of the wine, so i need the software to make a complete paper. Thank you very much

I am currently in my first year studying chemistry so do not know what my research aims are as of yet. I am however doing the MChem course so will have a research year in my 4th year of study.

I am currently a student performing a masters degree in chemistry in the university of malta. My study involves the synthesis of different organic compounds through heterogeneous catalysis. I require this license since i need to compare the NMR data from experiment to that of simulations, thus getting a brief result.

Please visit our lab websites to learn about our lab and the research. http://chemistry.nd.edu/faculty/detail/mmiller1/ http://www.nd.edu/~mjmgroup/

Drawing out structures for publications. Determining molecular weight of compounds

My research involved macromolecular crystallography and modeling of unknown 3D structure protein/enzyme of medical interest. The final aim is to find specific/selective inhibitors targeting the enzyme/protein of interest.

my aim is to use and learn more about atoms and the reaction and models of each molecule through use of this program and website.

I will be useing this software for my personal use in learing about how chemicals interact and desining custom chemicals for simulation

qsar for environmental toxicology purpose

I want to use this software to map out organic molecules and use it to predict the properties of the compounds we synthesize since its easier than characterizing it in the lab. Please do oblige

I wish to use Windows or Linux compatible software to show students how to use modern technology to write organic structures. I regularly use two Windows 7 computers at school, and one Windows and one Linux computer at home in my lesson preparation. Furthermore, I would like permission to load the software on the thirty (30) Windows 7 laptops in the storage cart used in my chemistry classrom / laboratory for use by my honors chemistry and chemistry students. This would allow up to 30 students to use the software to create structures for learning or presentation projects.

I am currently a pre veterinary student at FSU seeking a degree in biology. I am currently enrolled in Organic Chemistry and will be taking a few other chemistry courses in the future. My intentions are to draw and create chemical structures and reactions so that I may be better organized and increase my learning experience.

I teach the drug metabolism course to our pharmacy students (lecture=143P; lab=143M) and would like to use Metabolizer® as a forefront method for predicting routes of metabolism through computational chemistry.

I teach junior/senior level biochemistry at Harvey Mudd College. Our textbook is Voet, Voet, and Pratt, Fundamentals of Biochemistry, 4th edition, and several of the assigned problems from the book require MarvinSuite

Creating molecular diagrams and reaction diagrams for both course work and laboratory work.

Trouver les bonnes configurations 3D de molécules pour cibler le bon type de récepteur

I am a student in an Advanced Synthesis Organic Lab and would like to be able to use more of the functionality of your application. Mainly drawing structures and being able to calculate such things as 13C NMR and 1H NMR. Thank You

I work in a biomedical engineering research lab which uses organic chemistry to synthesize molecules. I would like to use your software to draw chemical structures and reactions.

I am involved in a European project, briefly, on the discover of new functional nanoparticles to use as hyperthermia anti-cancer agents. I am in the chemistry part of the project and I needed a software to draw molecules and reaction, available on MAC. I found yours and it seems really nice.

Student of Organic Chemistry

Dear Sir, Please allow me to introduce myself, I am Shashank Saraf enrolled in PhD program of Materials science and Engineering. I am working as a graduate research assistant in Advanced Materials Processing and Analysis Center (AMPAC) at MMAE dept of UCF. Currently my research is on Polymer nanoparticle interaction and thermodynamics of adsorption. In my research group we target Nature, Science, American Chemical Society, etc. for our publications. I believe that in order to explain a research paper in a better way one should have a schematics showing the whole process. For that purpose I was looking for a software which can plot molecules in a intuitive manner. I found this software as very user-friendly and resourceful. I would really appreciate if you can grant me free license. Thank You! Shashank Saraf Graduate Research Assistant University of Central Florida Orlando, FL-32816

I'm working on different models to describe retention mechanisms via descriptors, which can be derived from structures.

I study free energy of binding and protein-ligand interactions

I am a student at the college working on my undergraduate requirements to achieve a Masters as a Physician's Assistant. I'm taking Organic Chemistry currently. I'll use the software to take notes and to write lab reports.

Marvin software is required for hydrophobicity calculation of various fluorescent probes which we utilize to investigate the nuclear transport with single molecule microscopy.

I am currently in third year of my PhD study of biomedicine. My research work is focused on developing and testing new drug delivery systems based on mesoporous silica nanoparticles. Apart from the materials science my work includes also good amount of organic chemistry. I believe your software (especially MarvinSketch, MarvinSpace) can help me a great deal with visualization of the molecules and functional groups involved in reactions. I am already using Marvin under evaluation license and Calculator plugins have already proven advantageous in predicting the necessary conditions for reactions thus reducing number of needed laboratory experiments. On top of that prediction of possible outcomes of the reactions is easier and more accurate with Reactor. I hope you will grant me an academic license.

I'm studying about the different stereoisomers and constitutional isomers of different molecules. I think this is a great tool too illustrate the models and figures that I make. I will be drawing the molecules and then their stereoisomers to see how many stereoisomer a molecule has and how many stereogenic centres are there in a molecule.

Using jchem libraries for Name to SMILES generation

Research in high resolution Micro-/Nano-Lithography and plasma assisted Dry Etching pattern transfer processes; Spent more than 20 years working in MicroEngineering and Nanotechnology; Lecturing, R&D responsibilities and projects coordination/leading in the field of microlithography (multi-e-beam ML2) and plasma assisted pattern-transfer in the Research Center for Microtechnologies at the Vorarlberg University of Applied Sciences. External Position: head of the Institute for Lithography Research at the Schroedinger Society for Litography research ... .

My research aims the discovery of novel integin ligands; I would like to use some very interesting optionals of your software like 3D allignment and NMR predictor. My work requires SAR studies, chemical synthesis and optimization and NMR analysis. I found Marvin very useful to calculate pKa values, polar surface and conformers.

I study pharmacy and would like to use the program to sketch molecules.

I would like to have an idea about the main properties of organic molecules since I am dealing with the synthesis of organic and organometallic compounds.

This software is to be installed on a staff workstation for the purposes of providing teaching materials for sessions held in the library.

I am looking to developed a database that helps organize the lab chemicals better.

I want to use the powerful software to do the Computer-aided drug design. Help the professor to know the name and characteristic of compounds.

Chemical structure and reaction pathways visualization for teaching purposes; 3D-structures evaluation; NMR calculations

We teach chemistry students - the aim is to visualize organic chemistry bonds, the structures and use it as a learning tool.

Searching new activity compounds from natural products for drug discovery.

I applied for a ace organic license for Organic Chemistry and it did not work and I need a research license