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
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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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 |
Dates: |
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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 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:3569 |