PMF scoring revisited

COMP 101

Ingo A. Muegge, Medicinal Chemistry, Medicinal Chemistry, Boehringer Ingelheim Pharmaceuticals Inc, 900 Ridgebury Road, Ridgefield, CT 06877
Knowledge-based scoring functions have become part of the mainstream arsenal of tools for ranking putative protein-ligand complexes obtained by structure-based virtual screening or de-novo design computer experiments. Five years after the introduction of PMF scoring a critical review will be presented. Areas of improvement will be discussed that relate to an increased knowledge base, optimized atom typing, and exploring ways to include hydrogen bond directionality.
 

Docking and Scoring
1:30 PM-4:50 PM, Tuesday, August 24, 2004 Pennsylvania Convention Center -- 109B, Oral

Division of Computers in Chemistry

The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004