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

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

Volume: 5 Issue: 2

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

Affiliation:

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

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.

Cite this article as:

Holliday D. J., Hu C-Y and Willett P., Grouping of Coefficients for the Calculation of Inter-Molecular Similarity and Dissimilarity using 2D Fragment Bit-Strings, Combinatorial Chemistry & High Throughput Screening 2002; 5 (2) . https://dx.doi.org/10.2174/1386207024607338