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Automated conformational analysis: algorithms for the efficient construction of low-energy conformations.

作者信息

Leach A R, Prout K, Dolata D P

机构信息

Chemical Crystallography Laboratory, Oxford UK.

出版信息

J Comput Aided Mol Des. 1990 Sep;4(3):271-82. doi: 10.1007/BF00125015.

DOI:10.1007/BF00125015
PMID:2280264
Abstract

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.

摘要

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本文引用的文献

1
WIZARD: AI in conformational analysis.向导:构象分析中的人工智能。
J Comput Aided Mol Des. 1987 Apr;1(1):73-85. doi: 10.1007/BF01680558.
2
An investigation into the construction of molecular models by the template joining method.
J Comput Aided Mol Des. 1988 Jul;2(2):107-23. doi: 10.1007/BF01532086.
J Comput Aided Mol Des. 1993 Apr;7(2):225-40. doi: 10.1007/BF00126446.