Duesbury, E., Holliday, J. and Willett, P. orcid.org/0000-0003-4591-7173 (2018) Comparison of maximum common subgraph isomorphism algorithms for the alignment of 2D chemical structures. ChemMedChem, 13 (6). pp. 588-598. ISSN 1860-7179
Abstract
The identification of the largest substructure in common when two (or more) molecules are overlaid is important for several applications in chemoinformatics, and can be implemented using a maximum common subgraph (MCS) algorithm. Many such algorithms have been reported, and it is important to know which are likely to be the useful in operation. A detailed comparison was hence conducted of the efficiency (in terms of CPU time) and the effectiveness (in terms of the size of the MCS identified) of eleven MCS algorithms, some of which were exact and some of which were approximate in character. The algorithms were used to identify both connected and disconnected MCSs on a range of pairs of molecules. The fastest exact algorithms for the connected and disconnected problems were found to be the fMCS and MaxCliqueSeq algorithms, respectively, while the ChemAxon_MCS algorithm was the fastest approximate algorithm for both types of problem.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2017 Wiley. This is an author-produced version of a paper subsequently published in ChemMedChem. Uploaded in accordance with the publisher's self-archiving policy. |
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: | Symplectic Sheffield |
Date Deposited: | 22 Mar 2018 14:43 |
Last Modified: | 12 Nov 2020 09:06 |
Status: | Published |
Publisher: | Wiley |
Refereed: | Yes |
Identification Number: | 10.1002/cmdc.201700482 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:128896 |