Chemical Similarity Searching

Citations Over TimeTop 1% of 1998 papers

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.

Related Papers

• → A new similarity measure for link prediction based on local structures in social networks(2018)71 cited
• → Developing a new similarity measure from two different perspectives(2001)34 cited
• A similarity measure of fuzzy sets(2001)
• → Locally Adaptive Link Prediction(2016)4 cited
• → Similarity measure design for high dimensional data(2014)1 cited