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Similarity searching in files of three-dimensional chemical structures: Comparison of fragment-based measures of shape similarity

Bath, P.A., Poirrette, A.R., Willett, P. and Allen, F.H. (1994) Similarity searching in files of three-dimensional chemical structures: Comparison of fragment-based measures of shape similarity. Journal of Chemical Information and Computer Sciences, 34 (1). pp. 141-147. ISSN 0095-2338

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Abstract

This paper compares several fragment-based measures that can be used to quantify the degree of similarity between pairs of three-dimensional (3-D) chemical structures. The fragments that are considered contain two, three, or four atoms and encode distance information, angular information or both but do not involve chemical information such as atomic type. The effectiveness of the various measures is compared using eight literature datasets for which biological-activity data and calculated 3-D structures are available, and a set of carbohydrate structures from the Cambridge Structural Database that have been classified into eight distinct groups. Similarity searches on these datasets suggest that the four-atom fragments are the most effective.

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: 17 Aug 2009 10:48
Last Modified: 17 Aug 2009 10:48
Published Version: http://dx.doi.org/10.1021/ci00017a017
Status: Published
Identification Number: 10.1021/ci00017a017
URI: http://eprints.whiterose.ac.uk/id/eprint/9157

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