@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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