Thursday, 17 May 2007: 8:35 AM-12:00 PM
Auditorium (100) (Pfahler Hall)
Computers in Chemistry �Transforming Drug Discovery and Development
This session will explore the applications of computational chemistry in many important stages of drug discovery and development.
Sponsor:	IBM Healthcare and Life Sciences, GlaxoSmithKline Pharmaceuticals, and ACS Division of Computers in Chemistry (COMP)
Organizer:	Zheng Yang
Presider:	Zheng Yang
8:35 AM	209		Role of cholesterol and polyunsaturated lipids in rhodopsin function: Insights from molecular dynamics simulations Alan Grossfield
8:55 AM	210		A Direct Role for Water in the Activation of Rhodopsin Michael C. Pitman
9:15 AM	211		Calculation of ligand-protein binding energies: A theoretical and computation perspective Kim Sharp
9:35 AM	212		Modeling Strategies Used to Support the Discovery of Caspase-3 Inhibitors Gregory Tawa
9:55 AM			Intermission
10:10 AM	213		Use of Shape Comparison and High-Throughput Docking in the Design of an Array of Selective Androgen Receptor Modulators (SARM) Eugene L. Stewart, Ryan P. Trump, Philip S. Turnbull, Peter J. Brown
10:40 AM	214		ROCS/EON workflow for shape- and electrostatic-based bioisosteric replacement Zheng Yang
11:10 AM	215		An Overview of Small Molecule Crystal Structure Prediction Eric Manas
11:40 AM	216		Application of modeling in polymorphy of nicotine substrate� A case study in the use of math modeling to support preformulation Hongmei Michelle Zhang

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