title: Extended-connectivity fingerprints.
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.
authors.affiliation: drogers@unterhund.com
authors.forename: David
authors.initials: D
authors.lastname: Rogers
authors.forename: Mathew
authors.initials: M
authors.lastname: Hahn
mesh_terms: D000465:Algorithms; D016208:Databases, Factual; D015195:Drug Design; D015394:Molecular Structure; D013329:Structure-Activity Relationship