Science: Chemistry: Software: Cheminformatics

Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.

PC Software for QSAR and lead optimization. QSAR Builder, ADME/Tox Screens, QSAR Stats, and Algorithm Builder.

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.

Tools for visualization, clustering, querying, QSAR, descriptors, and similarity analyses of chemical information. Free version available. A chemistry toolkit for Windows.

Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.

Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.

3D coordinate generator for organic molecules; interactive Java applet provides interactive conversion