Maximum common subgraph isomorphism algorithms for the matching of chemical structures

被引：285

作者：

Raymond, JW

Willett, P

机构：

[1] Pfizer Global Res & Dev, Ann Arbor Labs, Ann Arbor, MI 48105 USA

[2] Univ Sheffield, Dept Informat Studies, Sheffield S10 2TN, S Yorkshire, England

[3] Univ Sheffield, Krebs Inst Biomolec Res, Sheffield S10 2TN, S Yorkshire, England

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 2002年 / 16卷 / 07期

关键词：

algorithm; graph matching; graph similarity; isomorphism algorithm; maximum common subgraph; maximum common substructure;

D O I：

10.1023/A:1021271615909

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：

The maximum common subgraph (MCS) problem has become increasingly important in those aspects of chemoinformatics that involve the matching of 2D or 3D chemical structures. This paper provides a classification and a review of the many MCS algorithms, both exact and approximate, that have been described in the literature, and makes recommendations regarding their applicability to typical chemoinformatics tasks.

引用

页码：521 / 533

页数：13

共 91 条

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