White Rose University Consortium logo
University of Leeds logo University of Sheffield logo York University logo

Maximum common subgraph isomorphism algorithms for the matching of chemical structures

Raymond, J.W. and Willett, P. (2002) Maximum common subgraph isomorphism algorithms for the matching of chemical structures. Journal of Computer-Aided Molecular Design, 16 (7). pp. 521-533. ISSN 1573-4951

[img] Text

Download (185Kb)


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.

Item Type: Article
Copyright, Publisher and Additional Information: © 2002 Springer. This is an author produced version of a paper published in Journal of Computer-Aided Molecular Design. Uploaded in accordance with the publisher's self-archiving policy.
Keywords: Algorithm, graph matching, graph similarity, isomorphism algorithm, maximum common subgraph, maximum common substructure
Institution: The University of Sheffield
Academic Units: The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield)
Depositing User: Sherpa Assistant
Date Deposited: 11 Jan 2008 15:48
Last Modified: 08 Feb 2013 16:55
Published Version: http://dx.doi.org/10.1023/A:1021271615909
Status: Published
Publisher: Springer Netherlands
Refereed: Yes
Identification Number: 10.1023/A:1021271615909
URI: http://eprints.whiterose.ac.uk/id/eprint/3569

Actions (repository staff only: login required)