MOLECULAR-STRUCTURE MATCHING BY SIMULATED ANNEALING .4. CLASSIFICATION OF ATOM CORRESPONDENCES IN SETS OF DISSIMILAR MOLECULES

被引：14

作者：

PAPADOPOULOS, MC ^{[1
]}

DEAN, PM ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,DEPT PHARMACOL,CAMBRIDGE CB2 1QJ,ENGLAND

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 1991年 / 5卷 / 02期

关键词：

SIMULATED ANNEALING; MOLECULAR MATCHING; CLASSIFICATION THEORY;

D O I：

10.1007/BF00129751

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A set of 6 molecules, active at the benzodiazepine GABA(A) site are matched pairwise with one member of the set in turn. Matchings are performed by simulated annealing using null correspondences to reject poorly matched atom positions. Cluster analysis is employed to identify molecular similarities after an optimal molecular superimposition has been discovered. A statistic for the compactness of clustered atom positions is suggested. The introduction of null correspondences causes the clusters of matched atoms to become more compact.

引用

页码：119 / 133

页数：15