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Table 2 Highly significant MACCS fingerprints and their respective frequency in our dataset a

From: DrugMint: a webserver for predicting and designing of drug-like molecules

Fingerprint

Accuracy (%)

Approved

Experimental

Frequency difference

  

Nfrag_aprd

Faprd

Nfrag_exp

Fexp

(Faprd- Fexp)

MACCS112

66.35

1288

1.58

1473

0.76

0.82

MACCS122

66.66

1105

1.57

1276

0.76

0.81

MACCS144

69.21

972

1.64

1027

0.73

0.91

MACCS66

73.97

557

1.98

395

0.59

1.39

MACCS150

57.57

1227

1.36

1812

0.85

0.52

MACCS138

65.91

910

1.52

1115

0.78

0.74

  1. aNfrag_aprd: number of fragment in approved class, Nfrag_exp: number of fragment in experimental class, Faprd: frequency of particular fragment in approved class, Fexp: frequency of particular fragment in experimental class.