1. CADD Center 2009 update Identify Target: Biological and Structural Data Virtual Database Screening (Docking) from 1M to 100 cmpds 10 4 enhancement Biological Assay Lead Compounds Lead Optimization Drug Candidate Compound selection for assay Dissimilarity and physico-chemical properties Pharmacokinetics Toxicology etc.
2. Virtual commercially available scompound database 1 million compounds for 3D docking studies 5.4 million compounds for similarity searching Updated annually
4. Methodological developments for lead compound optimization CADD based lead optimization requires accurate mathematical modeling of a large number of chemical entities: Challenge for computational chemistry! CHARMM general force field ( CgenFF ): Force field for pharmaceutical compounds compatible with the highly optimized CHARMM biomolecular force fields.