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Table 8 A summary of predictive scores for the BBB dataset as presented in the work by [2] followed by the performance of the InChI-NGN. Missing ranges for all values other than the SVM work and our own are due to missing information in the primary literature.

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

Method Q(%) SE(%) SP(%) MCC
LR 57.1 63.6 42.8 0.063
LDA 46.8 40.0 58.4 −0.067
C4.5 DT 73.8 83.7 54.9 0.398
k-NN 70.8 77.0 58.0 0.348
PNN 70.3 76.2 57.8 0.357
SVM 71.0±4.53 89.9±3.16 64.3±13.07 0.524±0.117
LR RFE 71.0 83.9 46.4 0.321
LDA RFE 71.2 78.2 58.3 0.360
C4.5 DT RFE 74.3 80.3 62.8 0.433
k-NN RFE 77.1 85.5 61.4 0.477
PNN RFE 76.1 84.3 62.1 0.481
SVM RFE 83.7±3.90 88.6±7.01 75.0±12.83 0.645±0.080
InChI-NGN 72.0±2.33 77.6±1.72 59.0±3.91 0.355±0.052