title: Grouping of coefficients for the calculation of inter-molecular similarity and dissimilarity using 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 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.
authors.affiliation: Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, S10 2TN, UK. j.d.holliday@sheffield.ac.uk
authors.forename: J D
authors.initials: JD
authors.lastname: Holliday
authors.forename: C-Y
authors.initials: CY
authors.lastname: Hu
authors.forename: P
authors.initials: P
authors.lastname: Willett
mesh_terms: D000163:Acquired Immunodeficiency Syndrome; D003628:Database Management Systems; D006801:Humans; D016247:Information Storage and Retrieval; D015394:Molecular Structure