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Extended-Connectivity Fingerprints

Rogers, David, Hahn, Mathew·2010·Journal of Chemical Information and Modeling
DOI 10.1021/ci100050t
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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.

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Cited by

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Metadata

Authors
Rogers, D., & Hahn, M.
Venue
Journal of Chemical Information and Modeling
Publisher
American Chemical Society (ACS)
Published
2010-04-28
Volume
50
Issue
5
Pages
742-754
ISSN
  • 1549-9596 (ISSN-L)
  • 1549-960X
DOI
10.1021/ci100050t
OpenAlex
W1988037271
Cited by
7,524
References
2
FWCI
87.11
Type
journal article
Language
en
Open access
closed

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