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Table 1 Statistics of the data sets used as reference ligand library and for external validation sets

From: In Silicotarget fishing: addressing a “Big Data” problem by ligand-based similarity rankings with data fusion

  Data Sources Target Actives (or drugs) Pairs Ref.
Reference library BindingDB 533 179807 246053 [40]
External validation sets DrugBank 455 711 7917 [41]
  TTD 255 476 1084 [43]
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Journal of Cheminformatics

ISSN: 1758-2946

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