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