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Selection of reagents for combinatorial synthesis using clique detection

Gardiner, E.J., Holliday, J.D., Willett, P., Wilton, D.J. and Artymiuk, P.J. (2000) Selection of reagents for combinatorial synthesis using clique detection. Quantitative Structure-Activity Relationships, 17 (3). pp. 232-236. ISSN 1611-020X

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The identification of a database subset in which all pairs of molecules have similarities less than some user-defined threshold is shown to be equivalent to the graph-theoretic problem of clique-detection. A comparison of several different clique-detection algorithms demonstrates that the algorithm due to Babel is by far the most efficient for this particular problem. The database subsets identified by the Babel algorithm are slightly more diverse than those identified by alternative, less time-consuming algorithms for dissimilarity-based compound selection.

Item Type: Article
Keywords: babel algorithm; clique detection; dissimilarity-based compound selection; molecular diversity; subset-selection graph
Institution: The University of Sheffield
Academic Units: The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield)
Depositing User: Information Studies
Date Deposited: 26 Aug 2009 10:08
Last Modified: 26 Aug 2009 10:08
Published Version: http://www3.interscience.wiley.com/journal/5008431...
Status: Published
Publisher: Wiley
URI: http://eprints.whiterose.ac.uk/id/eprint/9231

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