Table 1 Evaluation performance on the BindingDB_AIBind dataset under the four scenarios
Settings | Methods | Accuracy | Precision | Recall | F1 score | AUC | AUPR |
|---|---|---|---|---|---|---|---|
S1 | DNN | 0.811 (0.007) | 0.786 (0.038) | 0.713 (0.040) | 0.746 (0.007) | 0.857 (0.003) | 0.830 (0.002) |
DeepConv-DTI | 0.875 (0.005) | 0.855 (0.013) | 0.817 (0.012) | 0.836 (0.005) | 0.937 (0.004) | 0.923 (0.004) | |
GraphDTA | 0.849 (0.007) | 0.801 (0.013) | 0.814 (0.008) | 0.807 (0.008) | 0.910 (0.003) | 0.882 (0.004) | |
MolTrans | 0.873 (0.008) | 0.864 (0.028) | 0.802 (0.021) | 0.831 (0.008) | 0.929 (0.005) | 0.915 (0.006) | |
ML-DTI | 0.874 (0.007) | 0.861 (0.018) | 0.807 (0.015) | 0.833 (0.008) | 0.937 (0.005) | 0.923 (0.005) | |
HyperAttentionDTI | 0.889 (0.003) | 0.847 (0.007) | 0.873 (0.008) | 0.860 (0.004) | 0.950 (0.003) | 0.938 (0.003) | |
DrugBAN | 0.881 (0.004) | 0.860 (0.008) | 0.832 (0.016) | 0.846 (0.007) | 0.937 (0.003) | 0.924 (0.004) | |
AI-Bind | 0.892 (0.004) | 0.866 (0.001) | 0.854 (0.001) | 0.860 (0.006) | 0.947 (0.003) | 0.936 (0.004) | |
ours | 0.920 (0.004) | 0.897 (0.001) | 0.896(0.001) | 0.897(0.004) | 0.970 (0.001) | 0.962(0.002) | |
S2 | DNN | 0.766 (0.019) | 0.769 (0.040) | 0.584 (0.078) | 0.658 (0.044) | 0.789 (0.019) | 0.746 (0.008) |
DeepConv-DTI | 0.833 (0.011) | 0.814 (0.015) | 0.742 (0.022) | 0.776 (0.011) | 0.896 (0.011) | 0.872 (0.008) | |
GraphDTA | 0.828 (0.016) | 0.793 (0.008) | 0.756 (0.032) | 0.774 (0.018) | 0.882 (0.014) | 0.844 (0.014) | |
MolTrans | 0.824 (0.010) | 0.8400 (0.009) | 0.678 (0.027) | 0.750 (0.016) | 0.877 (0.009) | 0.852 (0.012) | |
ML-DTI | 0.824 (0.011) | 0.810 (0.027) | 0.721 (0.044) | 0.761 (0.012) | 0.893 (0.007) | 0.864 (0.006) | |
HyperAttentionDTI | 0.837 (0.011) | 0.794 (0.028) | 0.787 (0.021) | 0.790 (0.013) | 0.903 (0.009) | 0.877 (0.010) | |
DrugBAN | 0.850 (0.010) | 0.840 (0.008) | 0.749 (0.029) | 0.792 (0.016) | 0.906 (0.005) | 0.883 (0.011) | |
DrugBAN_CDAN | 0.846 (0.010) | 0.834 (0.020) | 0.758 (0.030) | 0.794 (0.012) | 0.902 (0.011) | 0.882 (0.009) | |
AI-Bind | 0.846 (0.010) | 0.837 (0.001) | 0.752 (0.001) | 0.797 (0.010) | 0.909 (0.008) | 0.889 (0.006) | |
ours | 0.876(0.011) | 0.869(0.001) | 0.802(0.001) | 0.834(0.010) | 0.936(0.009) | 0.918(0.008) | |
S3 | DNN | 0.634 (0.021) | 0.590 (0.066) | 0.217 (0.042) | 0.313 (0.043) | 0.592 (0.018) | 0.515 (0.035) |
DeepConv-DTI | 0.732 (0.018) | 0.747 (0.033) | 0.472 (0.022) | 0.577 (0.014) | 0.766 (0.006) | 0.718 (0.026) | |
GraphDTA | 0.649 (0.027) | 0.577 (0.025) | 0.355 (0.054) | 0.437 (0.041) | 0.643 (0.020) | 0.561 (0.020) | |
MolTrans | 0.716 (0.027) | 0.764 (0.029) | 0.392 (0.027) | 0.517 (0.019) | 0.738 (0.011) | 0.688 (0.016) | |
ML-DTI | 0.753 (0.015) | 0.791 (0.046) | 0.501 (0.032) | 0.611 (0.015) | 0.790 (0.005) | 0.750 (0.025) | |
HyperAttentionDTI | 0.754 (0.029) | 0.767 (0.029) | 0.536 (0.055) | 0.628 (0.034) | 0.796 (0.024) | 0.754 (0.017) | |
DrugBAN | 0.705 (0.038) | 0.759 (0.028) | 0.354 (0.046) | 0.480 (0.041) | 0.731 (0.022) | 0.675 (0.007) | |
DrugBAN_CDAN | 0.764 (0.014) | 0.748 (0.058) | 0.594 (0.023) | 0.661 (0.025) | 0.791 (0.020) | 0.766 (0.036) | |
AI-Bind | 0.807 (0.007) | 0.811 (0.001) | 0.652 (0.001) | 0.722 (0.026) | 0.863 (0.010) | 0.832 (0.025) | |
ours | 0.852(0.010) | 0.848(0.001) | 0.751(0.001 | 0.796 (0.025) | 0.914(0.011) | 0.891(0.024) | |
S4 | DNN | 0.565 (0.039) | 0.404 (0.026) | 0.236 (0.151) | 0.273 (0.109) | 0.513 (0.008) | 0.399 (0.016) |
DeepConv-DTI | 0.624 (0.006) | 0.528 (0.022) | 0.345 (0.052) | 0.416 (0.040) | 0.626 (0.009) | 0.514 (0.030) | |
GraphDTA | 0.615 (0.009) | 0.508 (0.026) | 0.293 (0.048) | 0.370 (0.044) | 0.591 (0.013) | 0.486 (0.033) | |
MolTrans | 0.635 (0.010) | 0.581 (0.031) | 0.236 (0.022) | 0.334 (0.023) | 0.628 (0.010) | 0.517 (0.019) | |
ML-DTI | 0.663 (0.015) | 0.613 (0.028) | 0.381 (0.065) | 0.466 (0.051) | 0.682 (0.016) | 0.579 (0.024) | |
HyperAttentionDTI | 0.667 (0.009) | 0.610 (0.025) | 0.414 (0.033) | 0.491 (0.015) | 0.694 (0.014) | 0.586 (0.011) | |
DrugBAN | 0.639 (0.004) | 0.607 (0.039) | 0.243 (0.037) | 0.346 (0.039) | 0.637 (0.005) | 0.534 (0.028) | |
DrugBAN_CDAN | 0.687 (0.014) | 0.642 (0.021) | 0.450 (0.039) | 0.528 (0.031) | 0.694 (0.021) | 0.642 (0.028) | |
AI-Bind | 0.727 (0.007) | 0.710 (0.001) | 0.508 (0.001) | 0.592 (0.008) | 0.771 (0.008) | 0.708 (0.012) | |
ours | 0.773(0.005) | 0.777(0.001) | 0.586 (0.001) | 0.668 (0.019) | 0.839(0.009) | 0.785(0.020) |
