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Comb Chem High Throughput Screen. 2002 Mar;5(2):155-66.

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

Author information

1
Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, S10 2TN, UK. j.d.holliday@sheffield.ac.uk

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.

PMID:
11966424
DOI:
10.2174/1386207024607338
[Indexed for MEDLINE]
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