Grouping of Coefficients for the Calculation of Inter-Molecular Similarity and Dissimilarity using 2D Fragment Bit-Strings

Author(s): J. D. Holliday, C-Y Hu, P. Willett.

Journal Name: Combinatorial Chemistry & High Throughput Screening

Volume 5 , Issue 2 , 2002

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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 Institutes 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.

Keywords: Inter-Molecular Similarity, 2D Fragment Bit-Strings

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Article Details

VOLUME: 5
ISSUE: 2
Year: 2002
Page: [155 - 166]
Pages: 12
DOI: 10.2174/1386207024607338
Price: $58

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