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Table 6 A summary of the performance on the Cox2 dataset with results as reported by [1] compared to the InChI-NGN in this work. Missing MCC values in the table reflect missing information in the primary literature.

From: Classifying and scoring of molecules with the NGN: new datasets, significance tests, and generalization

Design

Method

Q(%)

SE(%)

SP(%)

MCC

40% Test Set

SIMCA

71

75

67

-

 

RP

71

79

63

-

 

SFGA

73.5

75

72

-

 

InChI-NGN

65.1

62.5

68.4

0.307

Leave-20%-Out

SIMCA

78±9

79±9

77±9

 
 

RP

69.5±12

72±12

67±12

-

 

SFGA

74±9.5

76±9

72±10

-

 

InChI-NGN

72.2±1.36

74.4±1.01

68.7±2.45

0.421±0.275