Table 6 Performance analysis of ML and DL models on BindingDB-IC50.
Dataset | Threshold | Model | Accuracy | Precision | Sensitivity | Specificity | F1score | Kappa | MCC | ROC-AUC | MAE | MSE | RMSE |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
BindingDB_IC50 | 10 | DTC | 94.12 | 94.12 | 94.12 | 94.04 | 94.12 | 88.23 | 88.23 | 94.77 | 5.88 | 5.88 | 24.26 |
MLP | 94.27 | 94.39 | 94.27 | 96.92 | 94.26 | 88.53 | 88.66 | 98.36 | 5.73 | 5.73 | 23.94 | ||
RFC | 95.40 | 95.41 | 95.40 | 96.42 | 95.39 | 90.79 | 90.81 | 98.97 | 4.60 | 4.60 | 21.46 | ||
FCNN | 93.92 | 94.37 | 93.92 | 98.93 | 93.91 | 87.85 | 88.29 | 98.13 | 6.08 | 6.08 | 24.65 | ||
MHA-FCNN | 94.16 | 94.45 | 94.16 | 98.20 | 94.15 | 88.32 | 88.61 | 98.05 | 5.84 | 5.84 | 24.16 | ||
DeepLPI | 94.02 | 94.08 | 94.02 | 95.95 | 94.02 | 88.04 | 88.10 | 97.86 | 5.98 | 5.98 | 24.46 | ||
BarlowDTI | 94.59 | 94.70 | 94.59 | 97.03 | 94.59 | 89.18 | 89.29 | 98.23 | 5.41 | 5.41 | 23.26 | ||
Komet | 94.49 | 94.76 | 94.49 | 98.41 | 94.48 | 88.97 | 89.25 | 98.10 | 5.51 | 5.51 | 23.48 | ||
20 | DTC | 92.04 | 92.04 | 92.04 | 92.11 | 92.04 | 84.09 | 84.09 | 92.91 | 7.96 | 7.96 | 28.21 | |
MLP | 91.97 | 92.16 | 91.97 | 95.33 | 91.96 | 83.93 | 84.12 | 97.36 | 8.03 | 8.03 | 28.35 | ||
RFC | 93.75 | 93.78 | 93.75 | 95.02 | 93.75 | 87.50 | 87.52 | 98.37 | 6.25 | 6.25 | 25.00 | ||
FCNN | 91.53 | 92.10 | 91.53 | 97.30 | 91.51 | 83.07 | 83.63 | 97.05 | 8.47 | 8.47 | 29.09 | ||
MHA-FCNN | 91.70 | 91.98 | 91.70 | 95.79 | 91.68 | 83.40 | 83.68 | 96.88 | 8.30 | 8.30 | 28.81 | ||
DeepLPI | 92.46 | 92.58 | 92.46 | 95.14 | 92.46 | 84.92 | 85.04 | 97.34 | 7.54 | 7.54 | 27.46 | ||
BarlowDTI | 92.45 | 92.48 | 92.45 | 93.67 | 92.45 | 84.91 | 84.93 | 97.54 | 7.55 | 7.55 | 27.47 | ||
Komet | 92.29 | 92.72 | 92.29 | 97.32 | 92.27 | 84.58 | 85.01 | 97.34 | 7.71 | 7.71 | 27.77 | ||
30 | DTC | 90.83 | 90.83 | 90.83 | 90.83 | 90.83 | 81.66 | 81.66 | 91.77 | 9.17 | 9.17 | 30.28 | |
MLP | 90.42 | 90.61 | 90.42 | 93.87 | 90.41 | 80.85 | 81.04 | 96.61 | 9.58 | 9.58 | 30.95 | ||
RFC | 92.90 | 92.92 | 92.90 | 94.13 | 92.89 | 85.79 | 85.82 | 98.01 | 7.10 | 7.10 | 26.65 | ||
FCNN | 90.00 | 90.69 | 90.00 | 96.52 | 89.96 | 80.00 | 80.69 | 96.24 | 10.00 | 10.00 | 31.62 | ||
MHA-FCNN | 90.17 | 90.64 | 90.17 | 95.58 | 90.14 | 80.34 | 80.81 | 96.17 | 9.83 | 9.83 | 31.35 | ||
DeepLPI | 91.13 | 91.31 | 91.13 | 94.48 | 91.11 | 82.25 | 82.43 | 96.69 | 8.87 | 8.87 | 29.79 | ||
BarlowDTI | 90.79 | 90.85 | 90.79 | 88.99 | 90.79 | 81.59 | 81.64 | 97.25 | 9.21 | 9.21 | 30.34 | ||
Komet | 91.32 | 91.62 | 91.32 | 95.56 | 91.31 | 82.64 | 82.94 | 96.96 | 8.68 | 8.68 | 29.46 |
