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Extended-Connectivity Fingerprints

David O. Williams Rogers, Mathew Hahn

Journal of Chemical Information and Modeling · 2010 · 8,040 citations

doi.org/10.1021/ci100050t

Abstract

Extended-connectivity fingerprints (ECFPs) are a novel class of topological fingerprints for molecular characterization. Historically, topological fingerprints were developed for substructure and similarity searching. ECFPs were developed specifically for structure-activity modeling. ECFPs are circular fingerprints with a number of useful qualities: they can be very rapidly calculated; they are not predefined and can represent an essentially infinite number of different molecular features (including stereochemical information); their features represent the presence of particular substructures, allowing easier interpretation of analysis results; and the ECFP algorithm can be tailored to generate different types of circular fingerprints, optimized for different uses. While the use of ECFPs has been widely adopted and validated, a description of their implementation has not previously been presented in the literature.

Cite this paper

Rogers, D. O. W., & Hahn, M. (2010). Extended-connectivity fingerprints. Journal of Chemical Information and Modeling, 50(5), 742–754. https://doi.org/10.1021/ci100050t

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