MOLECULAR-STRUCTURE MATCHING BY SIMULATED ANNEALING .3. THE INCORPORATION OF NULL CORRESPONDENCES INTO THE MATCHING PROBLEM

被引：33

作者：

BARAKAT, MT ^{[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; NULL CORRESPONDENCES;

D O I：

10.1007/BF00129750

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：

This paper extends an application of the method of simulated annealing for molecular matching so that the best common subsets of atom positions can be identified. Null correspondences are introduced into the difference distance matrix to enable poorly matched positions to be ignored in minimizing the objective function. The efficiency of the algorithm in finding correct subsets is rigorously tested.

引用

页码：107 / 117

页数：11

共 6 条

[1] MOLECULAR-STRUCTURE MATCHING BY SIMULATED ANNEALING .2. AN EXPLORATION OF THE EVOLUTION OF CONFIGURATION LANDSCAPE PROBLEMS
BARAKAT, MT
DEAN, PM
[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1990, 4 (03) : 317 - 330
[2] MOLECULAR-STRUCTURE MATCHING BY SIMULATED ANNEALING .1. A COMPARISON BETWEEN DIFFERENT COOLING SCHEDULES
BARAKAT, MT
DEAN, PM
[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1990, 4 (03) : 295 - 316
[3] THE SEARCH FOR FUNCTIONAL CORRESPONDENCES IN MOLECULAR-STRUCTURE BETWEEN 2 DISSIMILAR MOLECULES
DANZIGER, DJ
DEAN, PM
[J]. JOURNAL OF THEORETICAL BIOLOGY, 1985, 116 (02) : 215 - 224
[4] HUANG MD, 1986, P IEEE INT C COMPUTE, P381
[5] MOLECULAR-STRUCTURE MATCHING BY SIMULATED ANNEALING .4. CLASSIFICATION OF ATOM CORRESPONDENCES IN SETS OF DISSIMILAR MOLECULES
PAPADOPOULOS, MC
DEAN, PM
[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1991, 5 (02) : 119 - 133
[6] TOULOUSE G, 1977, COMMUN PHYS, V2, P115

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