Table 4 Performance of PCA based models on MACCS descriptors
From: DrugMint: a webserver for predicting and designing of drug-like molecules
Selection-algorithm | Descriptors | Threshold | Sensitivity | Specificity | Accuracy | MCC | AUC |
|---|---|---|---|---|---|---|---|
ALL | 166 | −0.1 | 91.24 | 90.33 | 90.60 | 0.79 | 0.96 |
Top-20 | 20 | 0.0 | 82.93 | 90.05 | 87.94 | 0.72 | 0.94 |
Top-15 | 15 | 0.0 | 85.97 | 85.03 | 85.31 | 0.68 | 0.92 |
Top-10 | 10 | 0.0 | 86.27 | 78.95 | 81.11 | 0.61 | 0.88 |
Top-5 | 5 | −0.1 | 75.95 | 80.57 | 79.20 | 0.54 | 0.84 |