| COMP | Sunday, April 6, 2008 | ||
8:00 AM-11:35 AM Morial Convention Center -- Rm. 348, Oral | |||
Drug Discovery | |||
| Docking and Scoring | |||
| Sponsored by: | COMP | ||
| Cosponsored by: | CINF | ||
| Financially supported by: | Merck Research Laboratories | ||
| Organizer: | Irache Visiers | ||
| Presiding: | Andrew J. Tebben | ||
| 8:00 AM | 12 | Abandoning the rigid receptor approximation: Side-chain flexibility in GOLD Peter Carlqvist, John W Liebeschuetz | |
| 8:25 AM | 13 | Accurate docking and scoring of fragment molecules for lead discovery and optimization Kathryn Armstrong, B. Woody Sherman | |
| 8:50 AM | 14 | Advances in induced-fit docking with applications toward predicting binding energies of diverse molecules Ian Alberts, Robert B. Murphy, B. Woody Sherman, Ramy Farid, Richard A. Friesner | |
| 9:15 AM | 15 | Improved water handling in structure-based molecular docking Angela Rumpl, Carsten Detering, Holger Claußen | |
| 9:40 AM | Intermission | ||
| 9:55 AM | 16 | Predicting absolute binding free energies with physics-based methods David L. Mobley, Ken A. Dill | |
| 10:20 AM | 17 | Protein loop flexibility around ligand binding sites: Implications for drug design Carolyn A. Weigelt, Karen A. Rossi, Akbar Nayeem, Stanley R. Krystek Jr. | |
| 10:45 AM | 18 | Role of quantum mechanical energies in binding sites of metalloproteins Art E. Cho, David Rinaldo | |
| 11:10 AM | 19 | Structure-based lead optimization of small molecule β-secretase (BACE1) inhibitors Kristi Yi Fan, Jonanthan Bard, Rajiv Chopra, Derek Cole, Jim Erdei, William F. Fobare, Iwan Gunawan, Yun Hu, Christine Humblet, Eric S. Manas, Andrea Olland, Nowak Pawel, Dominick A. Quagliato, Peter Reinhart, William R. Solvibile, William S Somers, Jim Turner, Eric Wagner, Yinfa Yan, Ping Zhou, Albert J. Robichaud, Michael S. Malamas | |
Drug Discovery -- Next Session
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008