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Table 1 Statistical results of the models derived from different descriptors (integrated or separated groups) on the stratified tenfold CV

From: In-silico target prediction by ensemble chemogenomic model based on multi-scale information of chemical structures and protein sequences

Descriptors

Pair-split

Compound-split

ACC

SE

SP

AUC

ACC

SE

SP

AUC

Integrated

ECFP4-ProA

83.96 ± 0.12

85.74 ± 0.11

82.00 ± 0.17

92.67

83.58 ± 0.06

85.35 ± 0.09

81.65 ± 0.09

92.33

ECFP4-ProB

83.99 ± 0.16

85.87 ± 0.12

81.91 ± 0.22

92.68

83.55 ± 0.05

85.41 ± 0.08

81.51 ± 0.06

92.33

Mol2D-ProA

82.11 ± 0.09

84.68 ± 0.10

79.29 ± 0.11

92.04

81.47 ± 0.05

83.95 ± 0.08

78.69 ± 0.03

91.46

Mol2D-ProB

82.17 ± 0.13

84.85 ± 0.10

79.23 ± 0.18

92.02

81.59 ± 0.07

84.17 ± 0.07

78.75 ± 0.11

91.35

MACCS-ProA

82.89 ± 0.25

85.00 ± 0.21

80.53 ± 0.34

90.86

82.24 ± 0.05

84.23 ± 0.08

80.04 ± 0.08

90.19

MACCS-ProB

82.83 ± 0.27

85.02 ± 0.20

80.40 ± 0.33

90.93

82.09 ± 0.07

84.16 ± 0.11

79.81 ± 0.09

90.34

Separated

ECFP4

74.99 ± 0.03

76.21 ± 0.04

73.66 ± 0.09

85.08

75.28 ± 0.09

77.53 ± 0.12

72.76 ± 0.18

84.65

Mol2D

74.09 ± 0.06

76.73 ± 0.07

71.17 ± 0.07

83.18

73.61 ± 0.07

76.99 ± 0.13

69.85 ± 0.16

82.33

MACCS

72.83 ± 0.07

75.30 ± 0.09

70.12 ± 0.08

82.88

72.94 ± 0.08

76.45 ± 0.08

69.03 ± 0.18

83.30

ProA

66.20 ± 0.01

72.51 ± 0.09

59.22 ± 0.13

72.57

66.21 ± 0.03

72.41 ± 0.20

59.34 ± 0.22

72.53

ProB

66.21 ± 0.03

72.53 ± 0.08

59.20 ± 0.13

72.57

66.21 ± 0.03

72.44 ± 0.12

59.34 ± 0.15

72.53