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

页码：1193 / 1205

页数：13

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