Structure-based development of drug target-specific compound libraries

CAVASOTTO, CLAUDIO N.

San Diego, CA

Conferencia; IBC 2nd Annual Target-Based Compound Libraries Meeting; 2004

We have developed insilico methods to screen large compound libraries against the bindingpocket of a receptor. Selected hits are tested experimentally and ligandscaffolds are generated. Succesive cycles of scaffold-based virtual combinatoriallibrary generation, virtual screening and bioevaluation follow thus providingan increasingly enriched library of high-affinity binders. Diverse scaffolds areused to generate multiple receptor conformations through full-flexible docking with the Internal Coordinate Mechanics (ICM) technology to be used in virtualscreening.