| COMP | Sunday, August 19, 2007 | ||
1:00 PM-5:05 PM BCEC -- 161, Oral | |||
Drug Discovery | |||
| Docking | |||
| Organizer: | Irache Visiers | ||
| Presiding: | Dominic Ryan | ||
| 1:00 PM | Introductory Remarks | ||
| 1:10 PM | 37 | A new implicit solvent model for protein-ligand docking Angel R. Ortiz | |
| 1:30 PM | 38 | Explicit and implicit solvation binding free energies of FKBP-12 Michael R. Shirts, Guha Jayachandran, Christopher D. Snow, Vijay S. Pande, Richard A. Friesner | |
| 1:50 PM | 39 | All-atom semiempirical LocalSCF quantum-mechanical protein-ligand docking Victor M. Anisimov, Vladislav L. Bugaenko | |
| 2:10 PM | 40 | Improving the accuracy of MM-GBSA binding energy predictions through parameter optimization B. Woody Sherman, Jianxin Duan, Matthew P. Repasky | |
| 2:30 PM | 41 | Using diverse computational approaches to understand protein/ligand binding affinities in structure-based drug design: A cross-docking study Johannes H. Voigt, Carl Elkin, Jose S. Duca | |
| 2:50 PM | Intermission | ||
| 3:05 PM | 42 | TAE Augmented scoring functions: Two approaches, atom and surface based M. Dominic Ryan, Theresa Hepburn, N. Sukumar, Sourav Das, Curt M. Breneman | |
| 3:25 PM | 43 | Docking ligands into challenging targets using single interactions and an appropriate metal description Carsten Detering, Christian Lemmen, Markus Lilienthal, Marcus Gastreich | |
| 3:45 PM | 44 | Development of customized scoring function for the prediction of binding affinities of Aurora Kinase inhibitors Shashidhar N Rao, B. Woody Sherman, Ramy Farid | |
| 4:05 PM | 45 | Knowledge-based docking for kinases with minimal bias Sarah Wittkopp, Julie E. Penzotti, Robert V. Stanton, Scott A. Wildman | |
| 4:25 PM | 46 | Species selectivity of the Urotensin II receptor: Molecular Modeling study Soo-Kyung Kim, Youyong Li, Chang Moon Park, Ravi Abrol, William A. Goddard III | |
| 4:45 PM | 47 | Study of antimalarial activity of pyrimethamin and flavonoïds by molecular docking Abderrahmane Bensegueni, Abdelouahab Chikhi, Mustapha Bencharif | |
Drug Discovery -- Next Session
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 234th ACS National Meeting, Boston, MA, August 19-23, 2007