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Conformational analysis by intersection: CONAN
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DOI：10.1002/jcc.10175.png)
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Abstract
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As high throughput techniques in chemical synthesis and screening improve, more demands are placed on computer assisted design and virtual screening. Many of these computational methods require one or more three-dimensional conformations for molecules, creating a demand for a conformational analysis toot that can rapidly and robustly cover the low-energy conformational spaces of small molecules. A new algorithm of intersection is presented here, which quickly generates (on average <0.5 seconds/stereoisomer) a complete description of the low energy conformational space of a small molecule. The molecule is first decomposed into nonoverlapping nodes N (usually rings) and overlapping paths P with conformations (N and P) generated in an offline process. In a second step the node and path data are combined to form distinct conformers of the molecule. Finally, heuristics are applied after intersection to generate a small representative collection of conformations that span the conformational,,pace, In a study of ∼97 0(x) randomly selected molecules from the MDDR, results are presented that explore these conformations and their ability to cover low-energy conformational space. (C) 2002 Wiley Periodicals, Inc.
Keywords:
molecular structure
conformational analysis
intersection
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Proceedings of the 23rd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining
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