Session: Virtual Screening Using Structure-based and Ligand-based Methods for Lead Identification


COMP		Monday, 27 March 2006

8:15 AM-12:00 PM Georgia World Congress Center -- B305, Oral
Virtual Screening Using Structure-based and Ligand-based Methods for Lead Identification

Organizers:	Leslie A. Kuhn Lakshmi Narasimhan Wan Lau
8:15 AM	55	Understanding hits and decoys in molecular docking Brian Shoichet, Ruth Brenk, Sarah Boyce
8:45 AM	56	Finding inhibitors of protein association by ICM docking into induced surface pockets R. Abagyan, S. Saldanha, M. Totrov, M. Mallya, R. L. Phillips, D. Lomas
9:15 AM	57	Use of negative data in the refinement of scoring functions for virtual screening Ajay N. Jain, Tuan A. Pham
9:45 AM		Intermission
10:00 AM	58	Accurate prediction of ligand-receptor binding energies B. Woody Sherman, Ramy Farid, Matthew P. Repasky
10:30 AM	59	Validation of quantum-mechanical docking and scoring procedures Victor M. Anisimov
11:00 AM	60	Better knowledge – better scoring: Tailoring DrugScore to a particular protein yields improved pose and affinity predictions and allows to incorporate conformational variability Holger Gohlke, Sebastian Radestock, Benjamin Breu
11:30 AM		Panel Discussion

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