White Rose Research Online (University of Leeds, The University of Sheffield, University of York) · 2017 · 14 citations · 0 references
Open access
Life SciencesChemistryComputational ChemistryStructural BioinformaticsStructure-activity RelationshipsGraph AlgorithmsPairwise AlignmentStructural AlignmentChemical Similarity SearchGraph IsomorphismGraph MatchingGraph-based Structural AlignmentMolecular Graph RepresentationMolecular Similarity SearchSubgraph AlignmentSubgraph Isomorphism
Maximum common subgraph (MCS) isomorphism algorithms play an important role in chemoinformatics by providing an effective mechanism for the alignment of pairs of chemical structures. This article discusses the various types of MCS that can be identified when two graphs are compared and reviews some of the algorithms that are available for this purpose, focusing on those that are, or may be, applicable to the matching of chemical graphs.