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
相关论文
共 50 条
  • [31] CONFORMATIONAL-ANALYSIS OF CINNAMANILIDES
    VENKATESHWARLU, G
    SUBRAHMANYAM, B
    PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES, 1991, 103 (02): : 155 - 160
  • [32] GLYCINE CONFORMATIONAL-ANALYSIS
    CABALLOL, R
    RIERA, JM
    CARBO, R
    JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1973, 70 (01) : 154 - 159
  • [33] CONFORMATIONAL-ANALYSIS OF SIALYLOLIGOSACCHARIDES
    SABESAN, S
    BOCK, K
    PAULSON, JC
    CARBOHYDRATE RESEARCH, 1991, 218 : 27 - 54
  • [34] CONFORMATIONAL-ANALYSIS OF MULTISITE-DIRECTED ALDOSE REDUCTASE INHIBITORS
    DAVIS, A
    MAYFIELD, C
    ELDER, T
    DERUITER, J
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1991, 201 : 52 - MEDI
  • [35] CONFORMATIONAL-ANALYSIS OF FRUCTANS .2. CONFORMATIONAL-ANALYSIS OF INULOBIOSE BY MOLECULAR MECHANICS
    CALUB, TM
    WATERHOUSE, AL
    FRENCH, AD
    CARBOHYDRATE RESEARCH, 1990, 207 (02) : 221 - 235
  • [36] CONFORMATIONAL-ANALYSIS OF [3.3]CYCLOPHANES .2. CONFORMATIONAL-ANALYSIS OF [3.3]PARACYCLOPHANE
    SAKO, K
    MENO, T
    TAKEMURA, H
    SHINMYOZU, T
    INAZU, T
    CHEMISCHE BERICHTE, 1990, 123 (03) : 639 - 642
  • [37] CONFORMATIONAL-ANALYSIS .15. NEW ASPECTS IN AREA OF CONFORMATIONAL-ANALYSIS OF CARBOHYDRATES
    PAULSEN, H
    STARKE, 1975, 27 (12): : 397 - 405
  • [38] CONFORMATIONAL-ANALYSIS OF A DINUCLEOTIDE PHOTODIMER WITH THE AID OF THE GENETIC ALGORITHM
    BLOMMERS, MJJ
    LUCASIUS, CB
    KATEMAN, G
    KAPTEIN, R
    BIOPOLYMERS, 1992, 32 (01) : 45 - 52
  • [39] AUTOMATED CONFORMATIONAL-ANALYSIS AND STRUCTURE GENERATION - ALGORITHMS FOR MOLECULAR PERCEPTION
    LEACH, AR
    DOLATA, DP
    PROUT, K
    JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1990, 30 (03): : 316 - 324
  • [40] CONFORMATIONAL-ANALYSIS OF MELITTIN USING THE RESIDUAL REPRESENTATION
    BUSETTA, B
    FEBS LETTERS, 1980, 117 (01) : 277 - 280
12345