COMP 150 |
| Preparing to run a molecular modeling software evaluation requires tremendous thought upfront. For a docking and scoring evaluation, choice of protein targets, compound sets, target and ligand preparation, software user experience, and data analysis will all affect the outcome of the study. This talk will detail how the GSK docking and scoring evaluation was carried out, with attention given to the variables mentioned. Changes were implemented as the study progressed, and the rationale for the initial setup and subsequent study modifications will be discussed. |
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Evaluation of Computational Methods: Insights, Philosophies and Recommendations
9:00 AM-12:25 PM, Monday, August 20, 2007 BCEC -- 156A, Oral
Division of Computers in Chemistry |