Table 3.
Model performances of external test set
| Model | CA | SE | SP | AUC | MCC |
|---|---|---|---|---|---|
| NB-ExtFP | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 |
| KNN-ExtFP | 0.8182 | 0.8182 | 0.8182 | 0.8967 | 0.6364 |
| RF-ExtFP | 0.8182 | 0.6364 | 1.0000 | 1.0000 | 0.6831 |
| SVM-ExtFP | 0.8636 | 0.7273 | 1.0000 | 1.0000 | 0.7559 |
| NB-MACCSFP | 0.9091 | 0.8182 | 1.0000 | 1.0000 | 0.8321 |
| KNN-MACCSFP | 0.9091 | 0.8182 | 1.0000 | 1.0000 | 0.8321 |
| RF-MACCSFP | 0.8636 | 0.7273 | 1.0000 | 1.0000 | 0.7550 |
| SVM-MACCSFP | 0.9091 | 0.8182 | 1.0000 | 1.0000 | 0.8321 |
| NB-PubChemFP | 0.9545 | 0.9091 | 1.0000 | 1.0000 | 0.9129 |
| KNN-PubChemFP | 0.9091 | 0.8182 | 1.0000 | 1.0000 | 0.8321 |
| RF-PubChemFP | 0.9091 | 0.8182 | 1.0000 | 1.0000 | 0.8321 |
| SVM-PubChemFP | 0.9091 | 0.8182 | 1.0000 | 1.0000 | 0.8321 |
| NB-AP2D | 0.8182 | 0.7273 | 0.9091 | 0.9504 | 0.6472 |
| KNN-AP2D | 0.8182 | 0.6364 | 1.0000 | 1.0000 | 0.6831 |
| RF-AP2D | 0.9545 | 1.0000 | 0.9091 | 0.9917 | 0.9129 |
| SVM-AP2D | 0.9545 | 0.9091 | 1.0000 | 1.0000 | 0.9129 |
Abbreviations: NB, Naïve Bayesian; KNN, k-nearest neighbor; RF, random forest; SVM, support vector machine; Ext, extended; AP2D, 2D atom pairs; FP, fingerprints; SE, sensitivity; SP, specificity; AUC, area under the receiver operating characteristic curve; MCC, Matthews correlation coefficient; CA, classification accuracy.