COMPMonday, August 17, 2009

1:30 PM-5:10 PM Walter E. Washington Convention Center -- 147A, Oral
Drug Discovery
Organizer, Presiding:Irache Visiers
1:30 PMBinding free energy prediction by molecular dynamics based docking and volunteer computing
Obaidur Rahaman, Roger S. Armen, Trilce Estrada, Douglas J. Doren, Michela Taufer, Charles L. Brooks III
2:00 PMA fresh look on 3D database searching: Toward a unified description of pharmacophoric features and shape
Matthias Rarey, Jochen Schlosser, Christin Schärfer
2:30 PMA gradient-directed Monte Carlo approach to molecular design
Xiangqian Hu, David N. Beratan, Weitao Yang
3:00 PMIntermission
3:10 PMValidating conformer generators using experimental structures: Promise and problems
Paul Hawkins
3:40 PMBinding of ruthenium-based organometalic protein kinase inhibitors to PIM1, GSK-3, and CDK2 protein kinases evaluated through ensemble molecular docking simulations
Yingting Liu, Neeraj Agrawal, Ravi Radhakrishnan
4:10 PMCNS library design using multiple parameter optimization
Scot Mente, Helen Berke, Travis T Wager
4:40 PMLead optimization of progesterone receptor partial-agonists by structure-based design and QSAR approaches in tandem
Chaya Duraiswami, David Washburn, Kevin Madauss, Marlys Hammond, James Frazee, Tram H Hoang, Latisha C Johnson, Sharada Manns, Jaclyn R. Patterson, Patrick Stoy, Jeffrey D. Bray, Nicholas J. Laping, Eugene T Grygielko, Lindsay Glace, Walt Trizna, Su-Jun Deng, Leonard M. Azzarano, Larry J. Jolivette, Rakesh Nagilla, Linda Barton, Lara Kallander, Qing Lu, Scott K. Thompson

Drug Discovery -- Next Session

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

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