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Table 4 Intra-set mean similarity of the compound data sets

From: Database fingerprint (DFP): an approach to represent molecular databases

Date set

Mean similarity (MACCS keys)a

Mean similarity (DFP)b

Benzimidazole

0.61

0.69

Epigenetic focused

0.45

0.54

DNMT1

0.46

0.54

Clinical

0.43

0.49

General screening

0.43

0.49

Natural products

0.64

0.64

Semi-synthetic

0.60

0.63

Drugs

0.37

0.44

GRAS

0.38

0.44

GDB13

0.44

0.53

  1. aPair-wise mean similarity calculated with MACCS keys/Tanimoto coefficient
  2. bCalculated as the mean similarity between the MACCS keys representation of each compound and the DFP of the data set
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Journal of Cheminformatics

ISSN: 1758-2946

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