Maximum common subgraph isomorphism algorithms for the matching of chemical structures

J Comput Aided Mol Des. 2002 Jul;16(7):521-33. doi: 10.1023/a:1021271615909.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Molecular Structure*