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