Holliday, J.D., Hu, C.-Y. and Willett, P. (2002) Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings. Combinatorial Chemistry and High Throughput Screening, 5 (2). pp. 155-166. ISSN 1386-2073
Abstract
This paper compares 22 different similarity coefficients when they are used for searching databases of 2D fragment bit-strings. Experiments with the National Cancer Institute's AIDS and IDAlert databases show that the coefficients fall into several well-marked clusters, in which the members of a cluster will produce comparable rankings of a set of molecules. These clusters provide a basis for selecting combinations of coefficients for use in data fusion experiments. The results of these experiments provide a simple way of increasing the effectiveness of fragment-based similarity searching systems.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2002 Bentham Science Publishers. This is an author produced version of a paper subsequently published in Combinatorial Chemistry and High-Throughput Screening. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | Inter-Molecular Similarity, 2D Fragment Bit-Strings |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield) The University of Sheffield > University of Sheffield Research Centres and Institutes > The Krebs Institute for Biomolecular Research (Sheffield) |
Depositing User: | Beccy Shipman |
Date Deposited: | 11 Feb 2009 17:36 |
Last Modified: | 08 Feb 2013 16:57 |
Published Version: | http://www.ingentaconnect.com/content/ben/cchts/20... |
Status: | Published |
Publisher: | Bentham Science Publishers |
Refereed: | Yes |
Identification Number: | 10.2174/1386207024607338 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:7690 |