Table 6.
Performance of Models on New training and validation dataset built using MACCS fingerprints
| 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 |