COMPWednesday, August 19, 2009

8:30 AM-12:10 PM Walter E. Washington Convention Center -- 147A, Oral
Drug Discovery
Organizer, Presiding:Irache Visiers
8:30 AMLigand free energy ranking using constrained fragment annealing (CFA): A step toward a practical analysis of full ligand/protein interactions
Ian S. Cloudsdale, John L. Kulp Jr.
9:00 AMMachine learning and drug discovery: Never the twain shall meet?
Nigel Duffy, Jessen Yu, Guido Lanza, John Griffin, Paul Boardman, Rich McClellan, Brad Dolin, Patrick Linehan, Sean Sylvis, Brandon Allgood
9:30 AMMethods for structure based scaffold replacement
Paul Labute
10:00 AMIntermission
10:10 AMModeling allosteric regulation in GPCRs: Toward rational structure-based drug design
Ilya A Balabin, Weitao Yang, David N. Beratan
10:40 AMModeling novel planar BACE1 inhibitors: Trying to hit a moving target
Johannes Voigt, John Caldwell, Samuel Chackalamannil, Xia Che, Jared Cumming, Michael Czarniecki, James Durkin, Matthew Kennedy, Reshma Kuvelkar, Robert D Mazzola, Brian McKittrick, Terry Nechuta, Eric M. Parker, Mary Senior, Elizabeth Smith, Zhong-Yue Sun, Lingyan Wang, Yu-Sen Wang, Yusheng Wu, Daniel Wyss, Yan Xia, Yuanzan Ye, Zhaoning Zhu, Andrew Stamford, William J. Greenlee, Corey Strickland
11:10 AMModeling of prolyl-leucyl-glycinamide (PLG) analogs that modulate the dopamine D2 receptor: Method evaluation, pharmacophore mapping/database searching, and 3D-QSAR
Richard L. Wood, Rodney L. Johnson, Elizabeth A. Amin
11:40 AMOf things that are rare: Iridium, dinosaur coprolite, and high quality protein-ligand structure databases
Gregory L. Warren, Thanh Do, Stephen D. Warren

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