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…
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…

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.
dissociation

Prediction of dissociation constant using microconstants

Apr 1, 2004 - Poster
A new method for predicting the aqueous ionization constants (pKa) of organic molecules has been developed in 2004. The method is based mainly on empirically calculated partial charges. H…
mcs

Maximum Common Substructure Based Hierarchical Clustering

Aug 8, 2008 - Poster
Clustering chemical structures is a widely used method in various phases of the drug discovery process. Possible applications range from clustering virtual hit sets consisting of 1000’s…
Authors: , et al ()
Product group: Discovery toolkit
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…
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…
tautomer

Tautomer generation. pKa based dominance conditions for generating dominant tautomers

Aug 23, 2007 - Poster
The ChemAxon added a new Calculator Plugin to the Marvin and JChem product families in 2007 to generate the tautomeric structures of a molecule. The new functionalities offer a wide range…
jlust

Structure Based Clustering of NCI's Anti-HIV Library

Jul 5, 2001 - Poster
To support clustering, new software called JKlustor has been developed as an add-on module for ChemAxon’s chemical database handling system, JChem. The application can generate 2D h…
n2s

Working with IUPAC names using ChemAxon tools

Aug 21, 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…
jklustor

Maximum Common Substructure Based Hierarchical Clustering

Sep 14, 2006 - Poster
Clustering chemical structures is a widely used method in various phases of the drug discovery process. Possible applications range from clustering virtual hit sets consisting of 1000’s…
cluster

Clustering of Small Molecules Based on Similarity Scores From Flexible 3D Alignment

Feb 15, 2013 - Poster
There are several approaches for clustering chemical structures. Among these, the structure-based methods and techniques using classical 2D descriptors (e.g. chemical fingerprints or ECFP…
chemicalterms

Chemical Terms - Functions for Cheminformatics

Jun 5, 2008 - Poster
Pharmaceutical research is not just about molecules, it is about realizable molecules having certain properties. The available set of computable properties is growing, each function usual…
marvin-live-product-page

Solving Real Time Collaboration with Marvin Live

Feb 17, 2015 - Poster
Marvin Live is a 2-in-1 collaborative sketcher & a real time meeting assistant that is built to facilitate today’s project and design discussions many times done remotely. This pos…
markush

Representation, searching and enumeration of Markush structures - from molecules towards patents

Jun 5, 2008 - Poster
Cheminformatics systems usually focus primarily on handling specific molecules and reactions. However, Markush structures are also indispensable in various areas, like combinatorial libra…
markushh

Representation, searching & enumeration of Markush structures - from molecules towards patents - 2009 update

Aug 31, 2009 - Poster
Cheminformatics systems usually focus primarily on handling specific molecules and reactions. However, Markush structures are also indispensable in various areas, like combinatorial libra…
chemcuratorposter

Chemical Patent Curation and Management - new tools and capabilities

May 20, 2014 - Poster
Understanding the competitors’ patent portfolios and protecting their own IP are key questions for all life science research companies.
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