From: DrugMint: a webserver for predicting and designing of drug-like molecules
Dataset | Sensitivity | Specificity | Accuracy | MCC | AUC |
---|---|---|---|---|---|
Model based on 159 MACCS keys after rm-useless | |||||
New train | 90.25 | 89.40 | 89.65 | 0.77 | 0.95 |
Validation | 90.37 | 87.21 | 88.14 | 0.77 | 0.95 |
Model based on Top-20 PCs | |||||
New train | 85.70 | 88.65 | 87.78 | 0.72 | 0.94 |
Validation | 81.85 | 87.21 | 85.62 | 0.67 | 0.92 |
Model based on 10 MACCS keys after CfsSubsetEval | |||||
New train | 89.42 | 81.83 | 84.07 | 0.67 | 0.89 |
Validation | 84.07 | 81.44 | 82.22 | 0.62 | 0.88 |