MayaChemTools
- Free collection of Perl scripts to support day-to-day computational discovery needs.
- http://www.mayachemtools.org

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.
- http://www.vcclab.org

ilib diverse
- Organic compound library generation program using Monte Carlo randomization and property filtering.
- http://www.inteligand.com/ilibdiverse/index.shtml

Cheminformatics.org
- Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.
- http://www.cheminformatics.org

ID Business Solutions
- Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.
- http://www.idbs.com/

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.
- http://www.bioreason.com

Advanced Pharma Algorithms
- PC Software for QSAR and lead optimization. QSAR Builder, ADME/Tox Screens, QSAR Stats, and Algorithm Builder.
- http://ap-algorithms.com/

Molinspiration Cheminformatics
- Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.
- http://www.molinspiration.com/