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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