Table 2.
Model performances of test set
| Model | CA | SE | SP | AUC | MCC |
|---|---|---|---|---|---|
| NB-ExtFP | 0.8314 | 0.8876 | 0.7752 | 0.8689 | 0.6670 |
| KNN-ExtFP | 0.8612 | 0.9165 | 0.8058 | 0.9061 | 0.7268 |
| RF-ExtFP | 0.8769 | 0.8678 | 0.8860 | 0.9450 | 0.7538 |
| SVM-ExtFP | 0.8835 | 0.9248 | 0.8421 | 0.9403 | 0.7696 |
| NB-MACCSFP | 0.8062 | 0.8322 | 0.7802 | 0.8643 | 0.6132 |
| KNN-MACCSFP | 0.8731 | 0.8975 | 0.8488 | 0.9161 | 0.7472 |
| RF-MACCSFP | 0.8773 | 0.8926 | 0.8620 | 0.9483 | 0.7549 |
| SVM-MACCSFP | 0.8674 | 0.9455 | 0.7893 | 0.9174 | 0.7438 |
| NB-PubChemFP | 0.8136 | 0.8612 | 0.7661 | 0.8661 | 0.6301 |
| KNN-PubChemFP | 0.8657 | 0.8934 | 0.8380 | 0.9108 | 0.7325 |
| RF-PubChemFP | 0.8806 | 0.9248 | 0.8364 | 0.9491 | 0.7642 |
| SVM-PubChemFP | 0.8616 | 0.9347 | 0.7884 | 0.9158 | 0.7310 |
| NB-AP2D | 0.7719 | 0.8529 | 0.6909 | 0.8198 | 0.5511 |
| KNN-AP2D | 0.8260 | 0.8322 | 0.8198 | 0.8858 | 0.6521 |
| RF-AP2D | 0.8273 | 0.9091 | 0.7455 | 0.8917 | 0.6635 |
| SVM-AP2D | 0.8157 | 0.8802 | 0.7512 | 0.8514 | 0.6367 |
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.