Conformational analysis by intersection : CONAN
Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 24: 10-20, 2003
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 24(2003), 1 vom: 15. Jan., Seite 10-20 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2003
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 24: 10-20, 2003 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 tool 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 space. In a study of approximately 97,000 randomly selected molecules from the MDDR, results are presented that explore these conformations and their ability to cover low-energy conformational space |
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| Beschreibung: | Date Completed 20.06.2003 Date Revised 04.11.2003 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |