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Cheminformatics
- Advanced Pharma Algorithms - - PC Software for QSAR and lead optimization. QSAR Builder, ADME/Tox Screens, QSAR Statistics, and Algorithm Builder.
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- Cheminformatics.org - - Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.
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- ID Business Solutions - - Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.
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- ilib diverse - - Organic compound library generation program using Monte Carlo randomization and property filtering.
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- MayaChemTools - - Free collection of Perl scripts to support day-to-day computational discovery needs.
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- Molinspiration Cheminformatics - - Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.
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- 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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