Table 2 Five-fold cross-validation results of the top classification model from each training set based on XGB

1

13MD + MACCS

68.2 ± 1.4

91.7 ± 0.6

84.1 ± 0.7

0.627 ± 0.019

0.800 ± 0.009

0.734 ± 0.014

2

13MD + MACCS

63.9 ± 0.9

91.9 ± 0.5

83.0 ± 0.4

0.594 ± 0.010

0.779 ± 0.005

0.703 ± 0.008

3

13MD + MACCS

68.5 ± 1.1

89.4 ± 0.4

82.0 ± 0.5

0.598 ± 0.012

0.789 ± 0.006

0.727 ± 0.009

4

13MD + MACCS

63.8 ± 0.9

90.8 ± 0.7

82.0 ± 0.6

0.576 ± 0.014

0.773 ± 0.006

0.696 ± 0.009

5

13MD + MACCS

68.5 ± 1.8

91.0 ± 0.4

82.9 ± 0.7

0.620 ± 0.017

0.797 ± 0.010

0.739 ± 0.013

6

13MD + MACCS

66.1 ± 1.1

91.6 ± 0.8

83.0 ± 0.6

0.607 ± 0.014

0.788 ± 0.007

0.721 ± 0.010

7

13MD + MACCS

66.2 ± 1.3

90.2 ± 0.8

82.1 ± 0.9

0.588 ± 0.020

0.782 ± 0.010

0.712 ± 0.014

8

13MD + MACCS

69.0 ± 1.4

92.2 ± 0.7

84.3 ± 0.8

0.641 ± 0.018

0.806 ± 0.007

0.747 ± 0.013

9

13MD + MACCS

66.1 ± 1.5

89.7 ± 0.7

81.7 ± 0.5

0.581 ± 0.013

0.779 ± 0.007

0.708 ± 0.009

10

13MD + MACCS

69.2 ± 1.2

90.0 ± 0.7

82.5 ± 0.7

0.613 ± 0.017

0.796 ± 0.008

0.739 ± 0.011

11

13MD + PubChem

69.3 ± 1.7

91.1 ± 0.4

83.8 ± 0.6

0.628 ± 0.013

0.802 ± 0.008

0.738 ± 0.012

12

13MD + MACCS

68.4 ± 0.8

90.9 ± 0.6

83.2 ± 0.4

0.617 ± 0.009

0.797 ± 0.004

0.734 ± 0.006

13

13MD + MACCS

69.6 ± 1.8

90.5 ± 0.6

83.2 ± 0.7

0.622 ± 0.015

0.801 ± 0.009

0.742 ± 0.012

14

13MD + MACCS

67.6 ± 0.9

91.3 ± 0.7

83.2 ± 0.5

0.616 ± 0.010

0.794 ± 0.007

0.732 ± 0.005

15

13MD + MACCS

68.3 ± 1.2

90.5 ± 0.6

83.0 ± 0.5

0.611 ± 0.011

0.794 ± 0.006

0.729 ± 0.009

16

13MD + MACCS

68.7 ± 1.0

90.0 ± 0.8

82.8 ± 0.5

0.607 ± 0.010

0.793 ± 0.004

0.728 ± 0.006

17

13MD + MACCS

66.7 ± 0.9

90.9 ± 0.6

82.9 ± 0.4

0.601 ± 0.010

0.788 ± 0.005

0.716 ± 0.007

18

RDMD + PubChem

69.0 ± 1.5

91.6 ± 0.5

84.0 ± 0.7

0.631 ± 0.016

0.803 ± 0.009

0.741 ± 0.013