Advanced Pharma Algorithms
PC Software for QSAR and lead optimization. QSAR Builder, ADME/Tox Screens, QSAR Stats, and Algorithm Builder.
Shape Signature
An algorithm for searching a database of molecules based on the shape similarity calculated by a ray tracing method. Online demonstration available.
Bioreason
Desktop software and services for screening data analysis, hit to lead finding, scaffolds identification, SAR development and lead optimization. Downloadable trial ClassPharmer Suite available upon request.
Cheminformatics.org
Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.
ID Business Solutions
Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.
ilib diverse
Organic compound library generation program using Monte Carlo randomization and property filtering.
MayaChemTools
Free collection of Perl scripts to support day-to-day computational discovery needs.
Molinspiration Cheminformatics
Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.
ChemTK
Tools for visualization, clustering, querying, QSAR, descriptors, and similarity analyses of chemical information. Free version available. A chemistry toolkit for Windows.
Virtual Computational Chemistry Laboratory
Free on-line calculation of lipophilicity, logP, aqueous solubility, logS, molecular indices using Java applets. Analysis methods include neural networks, partial least squares and unsupervised forward selection.
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