COMPTuesday, 30 August 2005

8:40 AM-12:00 PM Washington DC Convention Center -- 151A, Oral
Structure Based Design
Virtual Screening and Lead Optimization
Organizer:Akbar Nayeem
Organizer, Presiding:Shashidhar N. Rao
8:40 AMIntroductory Remarks
8:45 AMCurrent challenges in molecular docking and virtual screening
Richard David Taylor
9:15 AMLead optimization via high-throughput molecular docking
Diane Joseph-McCarthy
9:45 AMStructure based lead optimization of isosteric analogues
Roger Sayle, Robert Tolbert, Anthony Nicholls, A. Geoffrey Skillman
10:15 AMIntermission
10:30 AMStructure-based design of focused drug-like combinatorial libraries
Peter S. Shenkin, Leah L. Frye, Robert B. Murphy, Matthew P. Repasky, Daniel T. Mainz, Mark Reboul, Richard A. Friesner
11:00 AMNovel scoring functions for in silico database screening: Binding response and pose-based scaling
Shijun Zhong, Alexander D. MacKerell Jr.
11:30 AMPanel Discussion: Deborah Loughney, Moderator

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The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005