Session: General Oral: Drug Discovery


COMP		Tuesday, March 27, 2007

1:30 PM-5:20 PM Hyatt Regency McCormick -- 10 A/B, Oral
General Oral: Drug Discovery
Ligands: They're Good For You!
Sponsored by:	COMP
Organizer:	Irache Visiers
1:30 PM		Introductory Remarks
1:35 PM	109	Opening the "black box": Interpreting in silico models to guide compound design Edmund J. Champness
2:05 PM	110	Weighted lingos for fast similarity searching Roger Sayle, James A. Haigh, J. Andrew Grant
2:35 PM	111	Active algorithm training: A key to accurate physicochemical property prediction Greg Pearl, Karim Kassam, Eduard Kolovanov, Sanjivanjit Bhal
3:05 PM	112	Inverse design of quinoids-based inhibitors for redox regulation of Cdc25B Shahar Keinan, David N. Beratan, Weitao Yang, Peter Wipf
3:35 PM		Intermission
3:50 PM	113	Analysis and optimization of conformational search parameters for identifying bioactive conformations of drug-like molecules B. Woody Sherman, Pranav Dalal, John C. Shelley
4:20 PM	114	Molecular grand-canonical ensemble theory and rational drug design O. Anatole von Lilienfeld, Mark E Tuckerman
4:50 PM	115	Rational design of broad spectrum therapeutics using signature graph kernels Jean-Loup Faulon, Shawn Martin, Jaewook Joo

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