COMPSunday, August 22, 2004

1:30 PM-5:20 PM Pennsylvania Convention Center -- 109B, Oral
Docking and Scoring
Scoring Functions
Organizers:Georgia McGaughey
Neysa Nevins
Organizer, Presiding:Greg Warren
1:30 PM Introductory Remarks
1:35 PM Methods of consensus scoring for in silico screening
Kim M Branson, Brian J Smith
2:05 PM Can we learn from active ligands to improve the efficiency of virtual screening? The BHB scoring function
Miklos Feher, Eugen Deretey, Samir Roy
2:35 PM Native atom types for knowledge-based potentials: Application to binding energy prediction
Brian N. Dominy, Eugene Shakhnovich
3:05 PM SAR-directed docking
Geoffrey Skillman, Stanislaw Wlodek, Matthew Stahl, Anthony Nicholls
3:35 PM Intermission
3:45 PM Modeling the active site of β-secretase: Application to drug discovery
Ramkumar Rajamani, Charles H. Reynolds
4:15 PM Evaluating scoring functions for docking and designing β-secretase inhibitors
M. Katharine Holloway, J. Christopher Culberson, Joseph Shpungin, Sanjeev Munshi, Craig A. Coburn, Shawn J. Stachel, Kristen G. Jones, Elizabeth Loutzenhiser, Alison R. Gregro, Ming Tain Lai, Ming Chih Crouthamel, Beth L. Pietrak
4:45 PM Improving docking enrichments by picking "the right pose"
Hans E. Purkey, Erik Evensen, Kenneth E. Lind, Erin K. Bradley
5:15 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