| COMP | Tuesday, 28 March 2006 | ||
1:30 PM-4:45 PM Georgia World Congress Center -- B306, Oral | |||
Thomas Kuhn Paradigm Shift Award Competition | |||
| Organizers: | Anthony Nicholls Geoffrey Skillman | ||
| 1:30 PM | Introductory Remarks | ||
| 1:40 PM | 126 | Toward a force field based on density fitting G. Andres Cisneros, Jean-Philip Piquemal, Nohad Gresh, Thomas A. Darden | |
| 2:20 PM | 127 | Assigning the protonation states of the key aspartates in β-secretase using QM/MM X-ray structure refinement Ning Yu, Kenneth M. Merz Jr. | |
| 3:00 PM | Intermission | ||
| 3:20 PM | 128 | Virtual screening: The king (quite often) has no clothes Robert C. Glen, Andreas Bender | |
| 4:00 PM | 129 | Iterative focussed screening using Random Forest: A comparison with HTS/random screening for two extreme cases Christopher I. Bayly, Christine Brideau, Andrew Liaw, Vladimir Svetnick | |
| 4:40 PM | Award Announcement | ||
Symposium Grid -- Division of Computers in Chemistry -- Session Listing
Symposium Grid -- Drug Discovery -- Session Listing
The 231st ACS National Meeting, Atlanta, GA, March 26-30, 2006