| 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. |
| 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. |
| Shape Signature: An algorithm for searching a database of molecules based on the shape similarity calculated by a ray tracing method. Online demonstration available. |
| 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. |
Classical
