Automated conformational analysis: Algorithms for the efficient construction of low-energy conformations |
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| Authors: | Andrew R Leach Keith Prout Daniel P Dolata |
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| Institution: | (1) Chemical Crystallography Laboratory, 9 Parks Road, OX1 3PD Oxford, U.K.;(2) Present address: Computer Graphics Laboratory, University of California, 926 Medical Sciences, 94143 San Francisco, CA, U.S.A.;(3) Present address: Department of Chemistry, University of Arizona, 85721 Tucson, AZ, U.S.A. |
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| Abstract: | Summary The method of constructing low-energy conformations using template joining can provide an efficient means of searching the conformational space of molecules. The simplest algorithm to perform this task would construct each potential conformation from scratch. However, new algorithms, some of which use techniques from Artificial Intelligence, have been developed which can greatly improve the efficiency of this approach. |
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| Keywords: | Conformational analysis Template joining Artificial Intelligence PROLOG |
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