title: Maximum common subgraph isomorphism algorithms for the matching of chemical structures.
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.
authors.affiliation: Pfizer Global Research and Development, Ann Arbor Laboratories, 2800 Plymouth Road, Ann Arbor, Michigan 48105, USA. john.raymond@pfizer.com
authors.forename: John W
authors.initials: JW
authors.lastname: Raymond
authors.forename: Peter
authors.initials: P
authors.lastname: Willett
mesh_terms: D000465:Algorithms; D015394:Molecular Structure