Skip to main content

Table 4 Average pairwise Tanimoto similarities \({\stackrel{-}{T}}_{C}\)

From: Profiling and analysis of chemical compounds using pointwise mutual information

Compound set MACCS PubChemKey ECFP4 ECFP6
ChEMBL 0.38 0.44 0.12 0.10
DrugBank 0.30 0.32 0.10 0.08
PubChem 0.35 0.40 0.12 0.10
ZINC 0.44 0.45 0.14 0.12
  1. From each compound set, 5000 compounds are selected randomly and all 12,497,500 Tanimoto pairwise similarities \({T}_{C}\) are calculated using MACCS, PubChemKey, ECFP4 and ECFP6 fingerprints, were averaged