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Table 4 Overall predictivity of the derived RF and GB models

From: QSAR-Co-X: an open source toolkit for multitarget QSAR modelling

Classificationa

RF

GB

Str (fivefold CV) d

Tse

Vdf

Str (fivefold CV)d

Tse

Vdf

TP

330

77

110

331

75

108

TN

98

32

36

97

32

38

FP

13

3

8

14

3

6

FN

11

2

6

10

4

8

Sn (%)

96.77

91.43

81.82

97.07

91.43

86.36

Sp (%)

88.29

97.47

94.83

87.39

94.94

93.10

Acc (%)

94.69

95.61

91.25

94.69

93.86

91.25

F1 score (%)

96.49

96.85

94.02

96.50

95.54

93.91

MCCb

0.896

0.778

0.857

0.784

AUROCc

0.944

0.883

0.932

0.897

  1. aTP: True positive, TN: True negative, FP: False positive, FN: False negative, Sn: Sensitivity, Sp: Specificity, Acc: Accuracy
  2. bMatthews correlation coefficient
  3. cScore of area under the receiver operating characteristic curve
  4. dSub-training set
  5. eTest set
  6. fValidation set