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Table 3 Databases illustrated as MAP4 tree-maps

From: One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome

DatabaseSizeaHACb
ChEMBLc1,870,34330.0 ± 17.5
Non-Lipinski ChEMBL203,85055.7 ± 38.7
Human metabolome114,01661.7 ± 28.1
SwissProt9054237.4 ± 104.7
DrugBank229,06726.2 ± 20.7
  1. aNumber of molecules in the database after pre-processing (see “Methods”)
  2. bHAC = heavy atom count given with standard deviation. All non-hydrogen atoms in the molecule
  3. cThe TMAP for ChEMBL is limited to a random 10% subset (187,034 compounds) to reduce server load
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Journal of Cheminformatics

ISSN: 1758-2946

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