| COMP | Tuesday, August 21, 2007 | ||
9:00 AM-12:00 PM BCEC -- 156A, Oral | |||
Evaluation of Computational Methods: Insights, Philosophies and Recommendations | |||
| Focus on Ligand-Based Methods | |||
| Organizers: | Anthony Nicholls Ajay N. Jain | ||
| 9:00 AM | Introductory Remarks | ||
| 9:05 AM | 224 | What do we know and when do we know it: Lessons from information theory Anthony Nicholls | |
| 9:40 AM | 225 | Virtual high-throughput screening, enrichment, and the "early recognition" of actives Christopher I. Bayly, Jean-Francois Truchon | |
| 10:15 AM | 226 | Ligand-based modeling: To confuse or enlighten Ajay N. Jain | |
| 10:50 AM | 227 | Issues in comparing shape similarity methods: KISS helps Richard D. Cramer | |
| 11:25 AM | 228 | Development and use of a small representative benchmark suite for thermochemical kinetics Jingjing Zheng, Yan Zhao, Benjamin J. Lynch, Donald G. Truhlar | |
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The 234th ACS National Meeting, Boston, MA, August 19-23, 2007