Molecular Docking & Scoring in Drug Leads Development

Computer-aided molecular modeling and design have emerged as the most important tools in the identification of new leads at tremendous speed and low cost. As the number of pharmaceutical targets might be predicted to increase as accessible to the sequences of the entire human genome, a crucial step is the fast and cost-effective identification of drugable lead compounds for specific biological targets.

At we have developed the comprehensive and searchable 3D libraries (CSL) over three (3) million chemicals and 40000 natural compounds. We have also created an in-house technology of PC-based virtual Molecular Docking & Scoring High-throughput Target Screening (vHTS™) system to identify and score novel small inhibitory molecules for further leads evaluation. We have discovered several potent small molecular inhibitors of pharmaceutical targets such as Bcl-2, XIAP, PTEN, NCadherin, and HLA proteins.