Conformation Generation: The State of the Art
The generation of conformations for small molecules is a problem of continuing interest in cheminformatics and computational drug discovery. This review will present an overview of methods used to sample conformational space, focusing on those methods designed for organic molecules commonly of inter...
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| Veröffentlicht in: | Journal of chemical information and modeling 2017-08, Vol.57 (8), p.1747-1756 |
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| container_title | Journal of chemical information and modeling |
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| creator | Hawkins, Paul C. D |
| description | The generation of conformations for small molecules is a problem of continuing interest in cheminformatics and computational drug discovery. This review will present an overview of methods used to sample conformational space, focusing on those methods designed for organic molecules commonly of interest in drug discovery. Different approaches to both the sampling of conformational space and the scoring of conformational stability will be compared and contrasted, with an emphasis on those methods suitable for conformer sampling of large numbers of drug-like molecules. Particular attention will be devoted to the appropriate utilization of information from experimental solid-state structures in validating and evaluating the performance of these tools. The review will conclude with some areas worthy of further investigation. |
| doi_str_mv | 10.1021/acs.jcim.7b00221 |
| format | Article |
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| ispartof | Journal of chemical information and modeling, 2017-08, Vol.57 (8), p.1747-1756 |
| issn | 1549-9596 1549-960X |
| language | eng |
| recordid | cdi_proquest_miscellaneous_1917360402 |
| source | MEDLINE; American Chemical Society Journals |
| subjects | Drug Discovery - methods Models, Molecular Molecular Conformation Molecular structure Molecules Organic chemistry R&D Research & development Sampling methods Stochastic models |
| title | Conformation Generation: The State of the Art |
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