Table 1.
ROC and MCC performances of QSAR‐guided pharmacophores
| Pharmacophore Model | ROC‐AUC | ACC | SPC | TPR | MCC |
|---|---|---|---|---|---|
| Hypo(L‐T5‐2) | 0.78 | 0.09 | 0.05 | 1.00 | 0.048 |
| Hypo(K‐T5‐3) | 0.78 | 0.52 | 0.50 | 0.74 | 0.099 |
| Hypo(N‐T1‐1) | 0.81 | 0.63 | 0.63 | 0.63 | 0.109 |
| Hypo(K‐T5‐3/N‐T1‐1) | 0.93 | 0.88 | 0.90 | 0.52 | 0.263 |
| Refined Hypo(K‐T5‐3/N‐T1‐1) | 0.94 | 0.89 | 0.91 | 0.48 | 0.262 |
Abbreviations: ACC, overall accuracy; AUC, area under the curve; MCC, Matthews correlation coefficient; ROC, receiver operating characteristic; SPC, overall specificity; TPR, overall true positive rate.