Software

• Free or nearly so
• KNIME data pipeline / interactive data mining platform
• PyMOL 3D molecular visualization
• ChemModLab for SAR work
• eMolecules for chemical compound searching
• CytoScape to analyze and visualize biological networks; see also the Unilever Human Interactome
• ZINC is an incredible resource of 3D chemical structure information
• Commercial quality products
• BioByte offers ClogP, the Hansch QSAR database and more
• OpenEye has excellent 3D SAR tools
• Chemical Computing Group develops MOE
• Daylight Software originated SMILES, SMARTS and clever chemical database searching
• ChemAxon is particularly useful for its Java API of comp chem functionality; also MarvinSketch and IntelliJChem
• Tripos, last but not least, offers a wide range of molecular modeling and chemical database tools, including CoMFA for 3-D QSAR

Services and databases

• BioSeek can compare your compound's effectgs to those of well characterized compounds, in human primary cell assays
• ChanTest is the gold standard for hERG and other ion channel assays
• CDD, Collaborative Drug Discovery, makes it simple to access your own or shared databases in drug discovery projects
• ChemNavigator offers advanced chemical search tools and content to search, including available and synthesizeable chemical databases