From: Structure–activity relationship-based chemical classification of highly imbalanced Tox21 datasets
Assay ID | AUROC | Balanced accuracy (BA) | Best classifier / challenge winner | |||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Best classifier (this study) | Dmlab [58] | Microsomes [59] | Challenge winner | Best classifier (this study) | Dmlab [58] | Microsomes [59] | Challenge winner | |||||
Value | Name | Value | Name | AUROC | BA | |||||||
NR-AR | 0.823 | RF | 0.830 | N/A | 0.828 | 0.644 | SMN | 0.610 | N/A | 0.736 | 0.994 | 0.875 |
NR-AR-LBD | 0.913 | RUS | 0.820 | N/A | 0.879 | 0.612 | RUS | 0.490 | N/A | 0.650 | 1.039 | 0.942 |
NR-AhR | 0.920 | SMN | 0.780 | 0.901 | 0.928 | 0.823 | SMN | 0.560 | 0.698 | 0.853 | 0.991 | 0.965 |
NR-Aromatase | 0.850 | SMN | 0.840 | N/A | 0.838 | 0.727 | SMN | 0.560 | N/A | 0.737 | 1.014 | 0.986 |
NR-ER | 0.863 | SMN | 0.770 | 0.783 | 0.810 | 0.792 | SMN | 0.660 | 0.621 | 0.749 | 1.065 | 1.057 |
NR-ER-LBD | 0.823 | SMN | 0.770 | 0.827 | 0.827 | 0.697 | RUS | 0.590 | 0.550 | 0.715 | 0.995 | 0.975 |
NR-PPAR-γ | 0.794 | RUS | 0.830 | 0.718 | 0.861 | 0.745 | RUS | 0.550 | N/A | 0.785 | 0.922 | 0.949 |
SR-ARE | 0.891 | SMN | 0.770 | 0.804 | 0.840 | 0.855 | SMN | 0.520 | 0.605 | 0.729 | 1.061 | 1.173 |
SR-ATAD5 | 0.815 | SMO | 0.800 | 0.812 | 0.828 | 0.713 | RUS | 0.610 | 0.539 | 0.741 | 0.984 | 0.962 |
SR-HSE | 0.848 | SMN | 0.860 | N/A | 0.865 | 0.667 | RUS | 0.560 | N/A | 0.799 | 0.980 | 0.835 |
SR-MMP | 0.930 | RUS | 0.950 | N/A | 0.950 | 0.852 | RUS | 0.69 | N/A | 0.904 | 0.978 | 0.942 |
SR-p53 | 0.879 | SMN | 0.880 | 0.826 | 0.880 | 0.778 | RUS | 0.58 | 0.523 | 0.765 | 0.998 | 1.017 |
Average | 0.862 | 0.830 | 0.810 | 0.861 | 0.742 | 0.58 | 0.589 | 0.764 | 1.002 | 0.973 |