White Rose University Consortium logo
University of Leeds logo University of Sheffield logo York University logo

Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 2D fragment bit-strings

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

Full text available as:
[img]
Preview
Text
7690_holliday_hu_willett.pdf

Download (245Kb)

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.

Item Type: Article
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
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
URI: http://eprints.whiterose.ac.uk/id/eprint/7690

Actions (login required)

View Item View Item