Advanced Pharma Algorithms «
http://ap-algorithms.com/ | | Pc software for qsar and lead optimization. qsar builder , adme/tox screens , qsar stats , and algorithm builder. |
Bioreason «
http://www.bioreason.com | | 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 «
http://www.cheminformatics.org | | Links to cheminformatics programs and qsar datasets. most programs are free , at least to academics. |
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. |
ilib diverse «
http://www.inteligand.com/ilibdiverse/index.shtml | | Organic compound library generation program using monte carlo randomization and property filtering. |
MayaChemTools «
http://www.mayachemtools.org | | Free collection of perl scripts to support day-to-day computational discovery needs. |
Molinspiration Cheminformatics «
http://www.molinspiration.com/ | | Web-enabled software for large-scale calculation of molecular properties and database searches. free online molecular descriptor calculations. |
Shape Signature «
http://histidine.umdnj.edu/~shape/index.php | | 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 «
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. |
