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

By J.D. Holliday, C.-Y. Hu and P. Willett


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

Publisher: Bentham Science Publishers
Year: 2002
OAI identifier: oai:eprints.whiterose.ac.uk:7690

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