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Table 1 Compound databases used to illustrate the concept of DFP

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

Database

Type

Size

Mean MACCS keys/Tanimoto

SEa

Benzimidazole

In-house

92

0.61

32.37

Epigenetic focused

Commercial

113

0.45

49.36

DNMT1

In-house

566

0.46

48.72

Clinical

Therapeutic target database

837

0.43

52.83

General screening

Commercial (website)

1100

0.43

51.91

Natural products

Natural products

1498

0.64

33.71

Semi-synthetic

Related to natural products

1498

0.60

29.19

Drugs

Approved for clinical use

1490

0.37

54.20

GRAS

Approved in the food industry

1500

0.38

31.40

GDB13

Generated Data Base 13

1500

0.44

49.04

  1. aSE: Shannon entropy