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Effect of standardization on fragment-based measures of structural similarity

Bath, P.A., Morris, C.A. and Willett, P. (1993) Effect of standardization on fragment-based measures of structural similarity. Journal of Chemometrics, 7 (6). pp. 543-550. ISSN 0886-9383

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Abstract

Substructural fragment occurrence data are widely used as the basis for measures of inter-molecular structural similarity. This paper investigates the effect of standardization on the effectiveness of such measures using eight data sets for which both structural and biological activity data are available. Eight different standardization methods are studied and it is shown that there is no significant difference in the effectivenesses of the various methods; accordingly, any of them can be used for the calculation of intermolecular structural similarity.

Item Type: Article
Keywords: Fragment occurrence data; Molecular similarity; Similarity searching; Standardization
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: 17 Aug 2009 11:00
Last Modified: 17 Aug 2009 11:00
Published Version: http://dx.doi.org/10.1002/cem.1180070607
Status: Published
Publisher: Wiley-Blackwell
Identification Number: 10.1002/cem.1180070607
URI: http://eprints.whiterose.ac.uk/id/eprint/9159

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