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

Authors: Holliday J.D.; Hu C-Y.; Willett P.

Source: Combinatorial Chemistry & High Throughput Screening, Volume 5, Number 2, March 2002 , pp. 155-166(11)

Publisher: Bentham Science Publishers

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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 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.

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

Language: English

Document Type: Review article

DOI: 10.2174/1386207024607338

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