Docking and Virtual Screening to Protein Kinases

CAVASOTTO, CLAUDIO N.

Boston, MA

Conferencia; Fourth Annual Conference on Protein Kinase Targets, Cambridge Healthtech Institute; 2006

Structure-based virtual screening of chemical libraries is today a key component in the drugdiscovery process. A benchmark study assessing the docking accuracy to several protein kinases, and enrichment factors in virtual screening will be reported. It has been acknowledged that in the case of protein kinases, induced-fit upon ligand binding further complicates the identification of novel hits through virtual screening. Thus, different methods to overcome this limitation will be presented, together with a case study of the discovery of a micromolar hit to EGFR.