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PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results |
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| Authors: | Steven L. Dixon Alexander M. Smondyrev Eric H. Knoll Shashidhar N. Rao David E. Shaw Richard A. Friesner |
| Affiliation: | 1. Schr?dinger, Inc., 120 W. 45th St., 29th Floor, New York, NY, 10036, USA 2. Department of Chemistry, Columbia University, New York, NY, 10027, USA 3. D E Shaw & Co, 120 W. 45th St., 39th Floor, New York, NY, 10036, USA |
| Abstract: | We introduce PHASE, a highly flexible system for common pharmacophore identification and assessment, 3D QSAR model development, and 3D database creation and searching. The primary workflows and tasks supported by PHASE are described, and details of the underlying scientific methodologies are provided. Using results from previously published investigations, PHASE is compared directly to other ligand-based software for its ability to identify target pharmacophores, rationalize structure-activity data, and predict activities of external compounds. |
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