AUTOMATED CONFORMATIONAL-ANALYSIS - DIRECTED CONFORMATIONAL SEARCH USING THE A-STAR ALGORITHM

被引:49
作者
LEACH, AR [1 ]
PROUT, K [1 ]
机构
[1] UNIV OXFORD,CHEM CRYSTALLOG LAB,OXFORD OX1 3PD,ENGLAND
关键词
D O I
10.1002/jcc.540111012
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A common requirement in conformational analysis is the identification of a molecule's lowest energy conformations. The application of the A* algorithm to this problem is examined. The algorithm uses heuristic information about the problem domain to direct the search and has been implemented in a system for performing automated conformational analysis. The method is detailed and sample results presented. Some limitations of the approach are identified. Copyright © 1990 John Wiley & Sons, Inc.
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页码:1193 / 1205
页数:13
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