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Future-proofing Cheminformatics Platforms Publication
Changing organizations, shrinking budgets and concerns about costly and inflexible legacy software are prompting organizations to review their cheminformatics requirements for new product…
April 2012
The Evolution of the Broad Chemical Biology Informatics Platform Presentation
The Chemical Biology Platform within the Broad Institute screens both the Molecular Libraries Small Molecule Repository (MLSMR) and a unique compound collection synthesized internally thr…
September 2011
The challenges of loading chemical supplier catalogues Presentation
We will describe the “fun” we are having creating rules and workflows to tidy up the data from chemical supplier catalogues for our compound sourcing database.
May 2010
Predicting Phospholipidosis Using Machine Learning Publication
Phospholipidosis is an adverse effect caused by numerous cationic amphiphilic drugs and can affect many cell types. It is characterized by the excess accumulation of phospholipids and is …
August 2010
Standardizer - Molecular Cosmetics for Chemoinformatics Poster
A chemical compound can appear in various forms and its graphical representation often depends on the taste of the chemist. These variants are usually represented with different graphs in…
July 2006
Toward the Development of an Open Source Cheminformatics Platform for HTS Data Analysis and Visualization Presentation
The identification of promising chemical series from high through-put screening (HTS) data is an integral part of a therapeutic project, one which ultimately can determine whether the pro…
August 2008
Molecular Modelling web server: A reagents database & tool for drug discovery Poster
MolMod is both a reagents database and a tool for drug discovery. It uses ChemAxon tools and APIs to provide ways to store, search and filter reagents and their containers thanks to sever…
June 2006
A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition Publication
Prediction of CYP450 inhibition activity of small molecules poses an important task due to high risk of drug–drug interactions. CYP1A2 is an important member of CYP450 superfamily and a…
May 2011
Product group:
IT platform toolkit
LeadMarker® - an integrated suite for managing chemical and biological information Presentation
We present LeadMarker(TM), a suite of tools which provide a customizable solution for acquiring and managing information generated as part of the drug discovery process. LeadMarker(TM) co…
May 2005
Expanding the chemical diversity of CK2 inhibitors Publication
None of the already described CK2 inhibitors did fulfill the requirements for successful clinical settings. In order to find innovative CK2 inhibitors based on new scaffolds, we have perf…
June 2008
Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research Publication
With the recent advent of high-throughput technologies for both compound synthesis and biological screening, there
is no shortage of publicly or commercially available data
sets and datab…
June 2010
Migrating Chemical Toolkits Presentation
The Chemical Biology Platform at the Broad Institute builds a wide array of tools to support its activities as a Comprehensive Center for the Molecular Libraries Probe Production Centers …
September 2010
Command line tools of ChemAxon: tips and tricks Presentation
ChemAxon offers a comprehensive API for programmers accessing all classes and functionalities of the JChem toolkit. Database developers often use SQL statements via the JChem Cartridge fo…
September 2009
Standardizer - Molecular Cosmetics for Chemoinformatics Poster
A chemical compound can appear in various forms and its graphical representation often depends on the taste of the chemist. These variants are usually represented with different graphs in…
June 2007
Assignment of EC Numbers to Enzymatic Reactions with MOLMAP Reaction Descriptors and Random Forests Publication
The MOLMAP descriptor relies on a Kohonen SOM that defines types of covalent bonds on the basis of their physicochemical and topological properties. The MOLMAP descriptor of a molecule re…
July 2009
Integrating JChem and Marvin into the Integrity® drug discovery and development portal Presentation
The pharmaceutical industry must track chemical structure information throughout the drug discovery, development and marketing life cycle. Prous Science provides a variety of services to …
June 2006
Methods for robust and efficient tautomer enumeration, tautomer searching and tautomer duplicate filtering presented at the ACS meeting, Boston, 2010 Presentation
Tautomerism is an important and difficult problem in cheminformatics, and has gained much attention recently. The presentation will focus on ChemAxon’s approaches and algorithms for…
August 2010
ChemAxon's Marvin & JChem (v 3.1.3) vs. MDL® ISIS/Draw ISIS/Host (v 4.0) Presentation
As a new structure search engine, ChemAxon’s Marvin/JChem have been evaluated and compared with MDL’s ISIS draw/ISIS host. We used 1.8 million compounds to create a testing database a…
June 2007
Drug- and Lead-likeness, Target Class, and Molecular Diversity Analysis of 7.9 Million Commercially Available Organic Compounds Provided by 29 Suppliers Publication
A database of 7.9 million compounds commercially available from 29 suppliers in 2008−2009 was assembled and analyzed. 5.2 million structures of this database were identified to be uniqu…
March 2010
Using ChemAxon tools in Accamba, a project for modelling screening results based on machine learning methods Poster
The Accamba project (
June 2006
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