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Research Article

Chemical Similarity Searching

Peter Willett*

Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Sheffield S10 2TN, U.K.

John M. Barnard and Geoffrey M. Downs

Barnard Chemical Information, 46 Uppergate Road, Sheffield S6 6BX, U.K.

J. Chem. Inf. Comput. Sci., 1998, 38 (6), pp 983–996

DOI: 10.1021/ci9800211

Publication Date (Web): July 21, 1998

To whom all correspondence should be addressed. E-mail: p.willett@ sheffield.ac.uk.

Abstract

This paper reviews the use of similarity searching in chemical databases. It begins by introducing the concept of similarity searching, differentiating it from the more common substructure searching, and then discusses the current generation of fragment-based measures that are used for searching chemical structure databases. The next sections focus upon two of the principal characteristics of a similarity measure: the coefficient that is used to quantify the degree of structural resemblance between pairs of molecules and the structural representations that are used to characterize molecules that are being compared in a similarity calculation. New types of similarity measure are then compared with current approaches, and examples are given of several applications that are related to similarity searching.

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History

Published In Issue November 23, 1998
Received February 27, 1998

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Research Article

Chemical Similarity Searching

Abstract

Tools

SciFinder Links

History

Recommend & Share

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