Table S2.
Five-fold cross validation model performance using experimental inactive agonists
| Model | CA | SE | SP | AUC | MCC |
|---|---|---|---|---|---|
| NB-ExtFP | 0.7083 | 0.7247 | 0.6542 | 0.7385 | 0.3322 |
| KNN-ExtFP | 0.8425 | 0.9354 | 0.5327 | 0.7831 | 0.5219 |
| RF-ExtFP | 0.8035 | 0.9129 | 0.4393 | 0.7852 | 0.3966 |
| SVM-ExtFP | 0.8121 | 0.9522 | 0.3458 | 0.8275 | 0.3914 |
| NB-MACCSFP | 0.7169 | 0.7781 | 0.5140 | 0.7309 | 0.2715 |
| KNN-MACCSFP | 0.8186 | 0.9157 | 0.4953 | 0.7999 | 0.4517 |
| RF-MACCSFP | 0.8271 | 0.9298 | 0.4860 | 0.8141 | 0.4707 |
| SVM-MACCSFP | 0.8164 | 0.9522 | 0.3645 | 0.8083 | 0.4095 |
| NB-PubChemFP | 0.6305 | 0.6489 | 0.5701 | 0.6940 | 0.1883 |
| KNN-PubChemFP | 0.8380 | 0.9073 | 0.6075 | 0.7922 | 0.5312 |
| RF-PubChemFP | 0.7947 | 0.9326 | 0.3364 | 0.7969 | 0.3377 |
| SVM-PubChemFP | 0.7905 | 0.9382 | 0.2991 | 0.8057 | 0.3116 |
| NB-AP2D | 0.5376 | 0.5225 | 0.5888 | 0.5837 | 0.0938 |
| KNN-AP2D | 0.8098 | 0.8989 | 0.5140 | 0.7504 | 0.4380 |
| RF-AP2D | 0.7905 | 0.9944 | 0.1121 | 0.6727 | 0.2622 |
| SVM-AP2D | 0.7840 | 0.9860 | 0.1121 | 0.6324 | 0.2199 |
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.