Extended-connectivity fingerprints. Rogers, D. & Hahn, M. J Chem Inf Model, 50(5):742–754, 2010. doi abstract bibtex 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.
@Article{rogers10extended,
author = {Rogers, David and Hahn, Mathew},
title = {Extended-connectivity fingerprints},
journal = {J Chem Inf Model},
year = {2010},
volume = {50},
number = {5},
pages = {742--754},
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.},
doi = {10.1021/ci100050t},
keywords = {virtual screening; Structure-Activity Relationship; Tanimoto coefficient;},
owner = {Sebastian},
pmid = {20426451},
timestamp = {2015.03.31},
}
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