COMPWednesday, August 19, 2009

1:30 PM-5:10 PM Walter E. Washington Convention Center -- 147A, Oral
Drug Discovery
Organizer:Irache Visiers
Presiding:Melissa R. Landon
1:30 PMParatope structural optimization during antibody-antigen docking
Aroop Sircar, Jeffrey J. Gray
2:00 PMPredicted 3D structure for the histamine H3 receptor and its binding site
Soo-Kyung Kim, Peter Fristrup, Ravinder Abrol, William A Goddard III
2:30 PMPredicting druggable binding sites at the protein-protein interface
Jonathan C. Fuller, Nicholas J. Burgoyne, Richard M. Jackson
3:00 PMIntermission
3:10 PMPrioritizing ligand protonation states in docking
John C. Shelley, Jeremy R. Greenwood, Matthew P. Repasky
3:40 PMProtein-ligand docking based on ant colony optimization
Thomas E. Exner, Oliver Korb, Tim ten Brink, Thomas Stützle
4:10 PMScreening rule of structure parameters in quantitative structure-activity relationships model
Dawen Gao, Peng Wang
4:40 PMSelf-organizing molecular conformations: From SPE to SOS
Pu Liu, Fangqiang Zhu, Huafeng Xu, Dimitris K. Agrafiotis

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The 238th ACS National Meeting, Washington, DC, August 16-20, 2009