Application of structure-based pharmacophore screening in ligand docking

COMP 78

Deqiang Zhang, dzhang@accelrys.com, Life Science Division, Accelrys, Inc, 10188 Telesis Ct., Suite 100, San Diego, CA 92121
Pharmacophore searching and ligand docking are two popular techniques in virtual screening for novel drug candidates. The former is much faster in speed. With the appearance of structure-based pharmacophore generation, pharmacophore screening can be used as a filter for ligand docking. This enables a much larger ligand library to be screened. This methodology has been applied to screen for binding targets for the nicotinic acetylcholine receptor as a case study.