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Home : Science : Chemistry : Software : Cheminformatics
Cheminformatics
Many people view chemoinformatics as an extension of chemical information, which is a well-established concept covering many areas that employ chemical structures, data storage and computational methods, such as compound registration databases, on-line chemical literature, SAR (Structure-Activity Relationsip) analysis and molecule-property calculation. [Timothy Ritchie "Chemoinformatics; manipulating chemical information to facilitate decision- making in drug discovery" Drug Discovery Today 6(16): 813-814, Aug. 2001]
Sites in Cheminformatics
Molinspiration Cheminformatics
Web-enabled software for large-scale calculation of molecular properties and database searches. Free online molecular descriptor calculations.
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.
Topological descriptors
Descriptor is a free VisualBasic program for the calculation of graph-theoretic indices.
ChemTK - A Chemistry Toolkit for Windows
Tools for visualization, clustering, querying, QSAR, descriptors, and similarity analyses of chemical information. Free version available.
ID Business Solutions
Integrated framework for discovery data, from initial data capture to results analysis and reporting, to long-term data management.
Cheminformatics.org
Links to cheminformatics programs and QSAR datasets. Most programs are free, at least to academics.
3D structure generator CORINA
3D coordinate generator for organic molecules; interactive Java applet provides interactive conversion |
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