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Definitions of "dissimilarity" for dissimilarity-based compound selection

Holliday, J.D. and Willett, P. (1996) Definitions of "dissimilarity" for dissimilarity-based compound selection. Journal of Biomolecular Screening, 1 (3). pp. 145-151. ISSN 1087-0571

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Abstract

Dissimilarity-based compound selection involves identifying a database subset in which the constituent compounds are as dissimilar to each other as possible, thus ensuring coverage of the full range of structural diversity in the original database. This paper provides a quantitative comparison of four different definitions of dissimilarity. Experiments with three different measures of diversity demonstrate that the effectiveness of the selected subset is affected by the definition of dissimilarity that is used, but that it is not possible to identify one such definition as being consistently superior to any other.

Item Type: Article
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 10:40
Last Modified: 29 Sep 2009 17:47
Published Version: http://dx.doi.org/10.1177/108705719600100308
Status: Published
Publisher: SAGE Publications
Identification Number: 10.1177/108705719600100308
URI: http://eprints.whiterose.ac.uk/id/eprint/9233

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