COMPMonday, August 23, 2004

1:30 PM-4:20 PM Pennsylvania Convention Center -- 109B, Oral
Docking and Scoring
De novo Design/Lead Progression
Organizers:Georgia McGaughey
Neysa Nevins
Organizer, Presiding:Greg Warren
1:30 PM Introductory Remarks
1:35 PM Limitations of interactive drug design: Can de novo programs fill the gap?
Regine S. Bohacek
2:05 PM Interactive rapid ligand prototyping: The MindRocket
Chris M.W. Ho
2:35 PM Improved methods for the de novo design of synthetically accessible ligands
A. Peter Johnson, Krisztina Boda, Tamas Lengyel, Shane Weaver
3:05 PM Intermission
3:15 PM Automated de novo design with LUDI, minimizer, QSAR, and scoring functions: Development and validation of AutoLudi
Marguerita Lim-Wilby, Jayashree Srinivasan, Jurgen Koska, André Krammer, C. M. Venkatachalam, Marvin Waldman
3:45 PM Combinatorial computational ligand optimization
Bruce Tidor
4:15 PM Concluding Remarks

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Symposium Grid -- Division of Computers in Chemistry -- Session Listing

The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004