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
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 1990年 / 11卷 / 10期
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.
引用
收藏
页码：1193 / 1205
页数：13
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