Science Chemistry Software Cheminformatics Science Chemistry Software Cheminformatics

Programming Toolkits@ (10)

Advanced Pharma Algorithms - PC Software for QSAR and lead optimization. QSAR Builder, ADME/Tox Screens, QSAR Statistics, and Algorithm Builder.
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.
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.

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