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Advanced Pharma Algorithms - PC Software for QSAR and lead optimization. QSAR Builder, ADME/Tox Screens, QSAR Stats, and Algorithm Builder.
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.
ID Business Solutions - Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.
Cheminformatics.org - Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.
ilib diverse - Organic compound library generation program using Monte Carlo randomization and property filtering.
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.
Shape Signature - An algorithm for searching a database of molecules based on the shape similarity calculated by a ray tracing method. Online demonstration available.
MayaChemTools - Free collection of Perl scripts to support day-to-day computational discovery needs.
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