Similarity Searching in Databases of Chemical Structures

Krebs Institute for Biomolecular Research and Department of Information Studies, University cf Sheffield, Western Bank, Sheffield SIO 2TN, United Kingdom 

Computer techniques for searching databases of chemical structures have been the subjea of active research and development for more than three decades, and there is now a well-established body of theory and practice underly- 

Reuiewi in Computational Chemistry, Volume 7 Kenny B. Lipkowitz and Donald B. Boyd, Editors VCH Publishers, Inc. New York, 1996 

Type-A measures are appropriate for measuring the similarity between one or, at most, a few pairs of structures that are characterized by quantum-mechanical descriptions of various sorts. Following the pioneering studies of Carbo et al.io a large number of similarity measures have been described that fall in this class (see, e.g.. Refs. 11—14). Here, a molecule is described by an electron probability density function, and the similarities between pairs of molecules are calculated with measures that describe the overlap of their density functions. Work in this area is exemplified by that of Manaut et al.i who describe a procedure to align two molecules so as to maximize the similarity 

Detailed accounts of many type-A and type-B similarity measures may be found in the books edited by Johnson and Maggiora and by Deanes and in the proceedings of a Symposium on Similarity in Organic Compounds that was organized by the Beilstein Institute in Bolzano, Northern Italy in June 1992.37 

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Downs G M and Peter Willett 1995. Similarity Searching in Databases of Chemical Structures. In Lipkowitz K B and D B Boyd (Editors) Reviews in Computational Chemistry Volume 7. New York, VCH Publishers, pp. 1-66. 

Geoffrey M. Downs and Peter Willett, Similarity Searching in Databases of Chemical Structures. 

Downs, G.M. and Willett, P., Similarity searching in databases of chemical structures, in Reviews in Computational Chemistry Volume 7, Lipkowitz, K.B. and Boyd, D.B., Eds., VCH Publishers, New York, 1996, 1. 

Downs, G.M. and Willett, P. (1999) Similarity searching in databases of chemical structures. Rev. 

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