Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets

Todeschini, Roberto; Consonni, Viviana; Xiang, Hua; D. Holliday, John; Buscema, Massimo; Willett, Peter

doi:10.1021/ci300261r

Public

Similarity Coefficients for Binary Chemoinformatics Data: Overview and Extended Comparison Using Simulated and Real Data Sets

Published in Journal of Chemical Information and Modeling • Oct 19, 2012

Authors:

Roberto Todeschini

Viviana Consonni

Hua Xiang

Abstract

This paper reports an analysis and comparison of the use of 51 different similarity coefficients for computing the similarities between binary fingerprints for both simulated and real chemical data sets. Five pairs and a triplet of coefficients were found to yield identical similarity values, leadin...

Subject

Similarity (geometry)

Cheminformatics

Binary number

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