Skip to main content

Table 3 Databases illustrated as MAP4 tree-maps

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

Database

Sizea

HACb

ChEMBLc

1,870,343

30.0 ± 17.5

Non-Lipinski ChEMBL

203,850

55.7 ± 38.7

Human metabolome

114,016

61.7 ± 28.1

SwissProt

9054

237.4 ± 104.7

DrugBank

229,067

26.2 ± 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
Back to article page

Journal of Cheminformatics

ISSN: 1758-2946

Contact us