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Table 5 Comparison between this study and Tox21 Data Challenge winners in terms of the classification performance metrics AUROC and balanced accuracy

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
  1. The values in italics are the highest among all the classifiers (both this study and Tox21 Data Challenge) whereas the values in bold font are the best among the Tox21 Data Challenge participating teams [34]