COMP 147 |
| Methods in molecular modeling, including docking, ligand similarity computation, and 3D QSAR all aim to address substantive operational issues in drug discovery. If the purpose of publishing papers and giving presentations on methods is to communicate the effectiveness of methods on the likely operational performance of the methods, there are implications for test set composition and preparation, computational procedure specification, and statistical reporting. Different approaches will be presented in the context of whether specific choices lead to confusion or to enlightenment. Agreement to follow approaches that lead to enlightened understanding of real-world performance will improve the field by accelerating scientific discovery, and will lead to more effective tools whose operational performance matches the claims of methods developers. |
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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 |