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.
Keywords
Computer scienceSubstructureSimilarity (geometry)Class (philosophy)Fingerprint (computing)Pattern recognition (psychology)Characterization (materials science)Data miningAlgorithmInterpretation (philosophy)Artificial intelligenceTopology (electrical circuits)MathematicsPhysicsCombinatoricsImage (mathematics)Engineering
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Publication Info
- Year
- 2010
- Type
- article
- Volume
- 50
- Issue
- 5
- Pages
- 742-754
- Citations
- 6930
- Access
- Closed
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Cite This
David Rogers,
Mathew Hahn
(2010).
Extended-Connectivity Fingerprints.
Journal of Chemical Information and Modeling
, 50
(5)
, 742-754.
https://doi.org/10.1021/ci100050t
Identifiers
- DOI
- 10.1021/ci100050t