Library

The Web Wide Chemical Editor

Sep 8, 2017 - Poster
ChemAxon’s Marvin JS adds chemical drawing capabilities to web pages. The tool handles small molecules, reactions, Markush structures and query molecules. Building on 20 years of experi…
capture

Escape from 'availability bias' in compound design

Jun 12, 2017 - Poster
Small molecule design is an information demanding activity, since all relevant knowledge is to be accessible within a single space and requires synchronized application of computational m…

Chemicalize - Instant Cheminformatics

Apr 27, 2017 - Poster
Chemicalize is an online cheminformatics platform inspired by ChemAxon’s market leading chemical calculations, naming and search technology.
Fragments Conference 2017 poster

Similarity implicated exploration of the fragment galaxy

Mar 8, 2017 - Poster
Fragment space is a marginal subgroup of the druggable universe of chemical entities considering its population. However, it spans astonishingly high number of structures. GDB-13, the lar…
noordwijkerhout

Handling of homology variation in structure representation, patent Markush search, enumeration and visualization

Jun 7, 2011 - Poster
Scientific poster on the International Conference on Chemical Structures in Noordwijkerhout: Cheminformatics systems usually focus on handling specific molecules and reactions. However, g…
phwindow

A method for calculating the pKa values of small and large molecules

Mar 29, 2007 - Poster
A method was developed for predicting of the aqueous ionization constants (pKa) of organic molecules. The method is a based on empirically calculated physico-chemical parameters that are …
oszlop

Virtual Screening Using Fingerprints Part II. Enhanced Search by Optimized Dissimilarity Metrics

Aug 15, 2003 - Poster
A large compound database is explored for structures that bare a similarity to a few given query structures, where the molecular similarity refers to the match of chemical, pharmacologica…
mspace

Web-enabled visualization of chemical structures

Aug 11, 2005 - Poster
An ever increasing number of molecular structure visualizaton tools are being developed by cheminformatics companies, academic research labs and recently by the open source community. Man…
webservices

Crowdsourcing New Chemical Entities: Development of a Submission Interface to Assess Relevance for Open Innovation Projects

Feb 15, 2013 - Poster
While outsourcing discovery research is a well-established process, crowdsourcing in a discovery research environment is a much newer approach. The authors report on the development of an…

Latest Developments in Markush Representation, Search, Analysis and Visualization

Mar 14, 2012 - Poster
Scientific poster at the International Patent Information Conference and Exposition (IPI-ConfEx) Markush structures are widely used in patent claims to maximize intellectual property pro…
chemical patent

Chemical Patent Curation and Management - new tools and capabilities

May 20, 2015 - Poster
Understanding the competitors’ patent portfolios and protecting their own IP are key questions for all life science research companies.
novel

A Novel Approach to Modeling Molecular Transformations and its Various Applications

Aug 15, 2003 - Poster
With the advent of high throughput screening and combinatorial chemistry computer assisted chemistry plays an important role in selecting and designing new drug candidates. Pharmaceutical…
space

MarvinSpace: molecule visualisation application and toolkit

Mar 16, 2006 - Poster
An ever increasing number of molecular structure visualization tools are being developed by cheminformatics companies, academic research labs and recently by the open source community. Ma…
markush

Markush Technology Breakthroughs

May 20, 2015 - Poster
Markush structures are widely used in combinatorial chemistry and chemical patents to define large chemical spaces. ChemAxon released the first version of Markush Search & Enumeratio…
prediction

Prediction of distribution coefficient using microconstants

Apr 1, 2004 - Poster
A new method has been developed for predicting the octanolwater distribution coefficient of organic molecules. The prediction of log based on empirically calculated micro ionization const…
urea

JChem AnalogMaker: A software for generating targeted novel synthetically feasible lead molecules

Apr 1, 2004 - Poster
JChem AnalogMaker is a program for de novo design and lead optimization. It uses an evolutionary search algorithm to optimize fragment-built molecules against a user customizable goal fun…
nametostructure

Working with IUPAC names using ChemAxon tools

Aug 8, 2008 - Poster
Chemical names constitute a widely used and convenient way to characterize compounds. Historically, useful compounds have been assigned common names, like toluene. Systematic ways to assi…
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