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Evaluating scoring functions for docking and designing beta-secretase inhibitors |
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| Authors: | Katharine Holloway M McGaughey Georgia B Coburn Craig A Stachel Shawn J Jones Kristen G Stanton Elizabeth L Gregro Alison R Lai Ming-Tain Crouthamel Ming-Chih Pietrak Beth L Munshi Sanjeev K |
| Affiliation: | Department of Molecular Systems, Merck Research Laboratories, PO Box 4, West Point, PA 19486, USA. kate_ holloway@merck.com |
| Abstract: | Several simple scoring methods were examined for 2 series of beta-secretase (BACE-1) inhibitors to identify a docking/scoring protocol which could be used to design BACE-1 inhibitors in a drug discovery program. Both the PLP1 score and MMFFs interaction energy (E(inter)) performed as well or better than more computationally intensive methods for a set of substrate-based inhibitors, while the latter performed well for both sets of inhibitors. |
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