CINF 72 |
| The scoring problem remains unsolved for molecular docking. Target-specific scoring and other tweaks in the docking process are current work-arounds for this problem. Our Docking Database (DDB) provides a powerful analysis tool for this task. We have introduced a DDB substructure search in 3D that allows users to analyze spatial arrangements of substructures of docking poses. In addition to simple selection and filtering of particular substructures, the new mechanisms enable users to generate statistics of, for example, the distribution of functional groups within the active site and to test the effects of FlexX-Pharm constraints by eliminating unwanted results. In order to yield fast analyses, all 3D coordinates of both protein structure and all ligand poses are preprocessed and stored in an underlying ORACLE database. The substructures are specified as SMARTS expressions. We will present first test results and an outlook on further potential applications. |
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Advances in 3-D Pharmacaphores and 3-D Searching
2:00 PM-5:30 PM, Tuesday, March 27, 2007 Hyatt Regency McCormick -- 12 B, Oral
Division of Chemical Information |