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| Title
| - Distinguishing between Bioactive and Modeled Compound Conformations through Mining of Emerging Chemical Patterns
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| Abstract
| - To systematically compare bioactive and theoretically derived compound conformations, we have analyzed 18 different sets of active small molecules with experimentally determined binding conformations and modeled conformers using a pattern recognition approach. Compound class-specific descriptor value range patterns that accurately distinguish bioactive conformations from other low-energy conformers were identified for all 18 compound classes. Discriminatory patterns were often chemically intuitive and could be well rationalized on the basis of X-ray structures of the protein−ligand complexes. Target-specific descriptor patterns can be used as filters to screen conformational ensembles for bioactive conformations.
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| Alternative Title
| - Mining of Emerging Chemical Patterns
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