Toxicity Predictor v1.5

Performance of Prediction Models

Hepatotoxicity Prediction Models
Type AUC Sensitivity Specificity Cutoff
Cholestatic Liver Injury 0.807 0.735 0.768 0.831
Cytotoxic Liver Injury 0.836 0.765 0.764 0.752
Liver Cancer 0.815 0.736 0.754 0.421
Pulmonary toxicity Prediction Models
Type AUC Sensitivity Specificity Cutoff
Drug-Induced Pulmonary Toxicity 0.850 0.748 0.842 0.461
MIE Prediction Models
Index Description AID Criteria: 1 Criteria: 40
AUC Sensitivity Specificity Cutoff AUC Sensitivity Specificity Cutoff
1 ATAD5_ind (ATAD5 genotoxic inducer) 720516 (PubChem) 0.845 0.744 0.847 0.0370 0.840 0.750 0.843 0.0280
2 p53_ago (p53 agonist) 720552 (PubChem) 0.845 0.804 0.793 0.142 0.899 0.824 0.830 0.0269
3 MMP_disr (mitochondrial membrane potential disruptor) 720637 (PubChem) 0.795 0.698 0.788 0.368 0.919 0.845 0.846 0.0635
4 GR_ago (glucocorticoid receptor agonist) 720719 (PubChem) 0.841 0.754 0.807 0.135 0.783 0.600 0.931 0.00134
5 GR_ant (glucocorticoid receptor antagonist) 720725 (PubChem) 0.826 0.801 0.721 0.185 0.808 0.577 0.905 0.0602
6 Arlbd_ago (androgen receptor lbd agonist) 743053 (PubChem) 0.766 0.582 0.843 0.138 0.878 0.765 0.947 0.00250
7 ARfull_ant (androgen receptor full antagonist) 743054 (PubChem) 0.833 0.841 0.700 0.203 0.774 0.750 0.681 0.0226
8 Arlbd_ant (androgen receptor lbd antagonist) 743063 (PubChem) 0.833 0.805 0.724 0.214 0.844 0.786 0.791 0.0123
9 TR_ant (thyroid receptor antagonist) 743067 (PubChem) 0.829 0.740 0.825 0.323 0.783 0.511 0.924 0.0484
10 ERlbd_ago (estrogen receptor alpha lbd agonist) 743077 (PubChem) 0.735 0.600 0.843 0.151 0.782 0.536 0.961 0.0516
11 ERlbd_ant (estrogen receptor alpha lbd antagonist) 743078 (PubChem) 0.805 0.696 0.789 0.251 0.810 0.815 0.684 0.00908
12 ERfull_ant (estrogen receptor alpha full antagonist) 743091 (PubChem) 0.862 0.730 0.870 0.265 0.826 0.872 0.699 0.00463
13 AhR_ago (aryl hydrocarbon receptor agonist) 743122 (PubChem) 0.749 0.728 0.695 0.242 0.888 0.713 0.907 0.164
14 Arom_ant (aromatase antagonist) 743139 (PubChem) 0.807 0.825 0.661 0.192 0.801 0.892 0.598 0.0201
15 PPARg_ago (peroxisome proliferator-activated receptor gamma agonist) 743140 (PubChem) 0.832 0.735 0.819 0.180 0.813 0.750 0.823 0.00232
16 PPARg_ant (peroxisome proliferator-activated receptor gamma antagonist) 743199 (PubChem) 0.810 0.824 0.645 0.147 0.829 0.786 0.798 0.0695
17 ARE_ago (antioxidant response element agonist) 743219 (PubChem) 0.795 0.770 0.715 0.305 0.785 0.794 0.652 0.0240
18 PPARd_ant (peroxisome proliferator-activated receptor delta antagonist) 743226 (PubChem) 0.811 0.764 0.749 0.149
19 PPARd_ago (peroxisome proliferator-activated receptor delta agonist) 743227 (PubChem) 0.796 0.705 0.790 0.111 0.812 0.615 0.954 0.000756
20 HSR_act (heat shock response activator) 743228 (PubChem) 0.790 0.667 0.808 0.104 0.788 0.576 0.922 0.0971
21 FXR_ago (farnesoid-X-receptor agonist) 743239 (PubChem) 0.817 0.689 0.834 0.0501 0.775 0.727 0.836 0.000127
22 FXR_ant (farnesoid-X-receptor antagonist) 743240 (PubChem) 0.843 0.788 0.799 0.104 0.757 0.933 0.565 0.00338
23 VDR_ago (vitamin D receptor agonist) 743241 (PubChem) 0.826 0.769 0.727 0.0667
24 VDR_ant (vitamin D receptor antagonist) 743242 (PubChem) 0.701 0.630 0.689 0.119 0.716 1.00 0.399 0.000276
25 NFkB_ago (NFkB agonist) 1159518 (PubChem) 0.871 0.692 0.912 0.0321 0.780 0.667 0.846 0.000254
26 ERsr_ago (endoplasmic reticulum stress response agonist) 1159519 (PubChem) 0.801 0.655 0.833 0.123
27 ROR_ant (retinoid-related orphan receptor gamma antagonist) 1159523 (PubChem) 0.828 0.789 0.764 0.126
28 AP1_ago (activator protein-1 agonist) 1159528 (PubChem) 0.799 0.765 0.722 0.0915 0.778 0.553 0.877 0.0403
29 RXR_ago (retinoid X receptor-alpha agonist) 1159531 (PubChem) 0.725 0.527 0.841 0.351
30 RAR_ant (retinoic acid receptor antagonist) 1159555 (PubChem) 0.831 0.800 0.742 0.0585
31 CAR_ago (constitutive androstane receptor agonist) 1224892 (PubChem) 0.847 0.684 0.889 0.317 0.889 0.826 0.808 0.0626
32 CAR_ant (constitutive androstane receptor antagonist) 1224893 (PubChem) 0.793 0.700 0.768 0.363 0.809 0.652 0.880 0.0145
33 HIF1_ago (hypoxia agonist) 1224894 (PubChem) 0.854 0.769 0.827 0.0138
34 TSHR_ago (thyroid stimulating hormone receptor agonist) 1224895 (PubChem) 0.838 0.692 0.831 0.165 0.872 0.750 0.880 0.0695
35 H2AX_ago (histone variant H2AX agonist) 1224896 (PubChem) 0.779 0.605 0.842 0.0635 0.834 0.696 0.892 0.0566
36 Arfulls_ant (androgen receptor with stimulator antagonist) 1259247 (PubChem) 0.824 0.788 0.767 0.271 0.856 0.857 0.733 0.0102
37 Erfulls_ant (estrogen receptor alpha with stimulator antagonist) 1259248 (PubChem) 0.793 0.668 0.798 0.145 0.835 0.850 0.702 0.0303
38 ARant_ago (androgen receptor with antagonist agonist) 1259387 (PubChem) 0.712 0.494 0.872 0.0774 0.852 0.727 0.946 0.00231
39 HDAC_ant (histone deacetylase antagonist) 1259388 (PubChem) 0.868 0.768 0.879 0.0575 0.897 0.783 0.888 0.00617
40 Shh_ago (sonic hedgehog signaling agonist) 1259390 (PubChem) 0.724 0.609 0.913 0.0534
41 ERaant_ago (estrogen receptor alpha with antagonist agonist) 1259391 (PubChem) 0.782 0.551 0.898 0.00391 0.934 0.850 0.959 0.00147
42 Shh_ant (sonic hedgehog signaling antagonist) 1259392 (PubChem) 0.758 0.642 0.745 0.408 0.829 0.809 0.718 0.0765
43 TSHR_agoant (thyroid stimulating hormone receptor agonist・antagonist) 1259393 (PubChem) 0.834 0.750 0.875 0.0719
44 ERb_ago (estrogen receptor beta agonist) 1259394 (PubChem) 0.729 0.444 0.937 0.155 0.980 0.923 0.973 0.00283
45 TSHR_ant (thyroid stimulating hormone receptor antagonist) 1259395 (PubChem) 0.850 0.800 0.807 0.0251 0.865 0.933 0.715 0.0153
46 Erb_ant (estrogen receptor beta antagonist) 1259396 (PubChem) 0.798 0.743 0.763 0.218 0.825 0.677 0.863 0.0743
47 ERRPGC_ant (estrogen related receptor with PGC antagonist) 1259401 (PubChem) 0.751 0.595 0.793 0.402 0.843 0.698 0.843 0.0666
48 ERRPGC_ago (estrogen related receptor with PGC agonist) 1259402 (PubChem) 0.805 0.734 0.777 0.220 0.840 0.650 0.937 0.0103
49 ERR_ant (estrogen related receptor antagonist) 1259403 (PubChem) 0.819 0.696 0.826 0.328 0.812 0.653 0.856 0.120
50 ERR_ago (estrogen related receptor agonist) 1259404 (PubChem) 0.803 0.680 0.820 0.337 0.884 0.880 0.814 0.0265
51 TRHR_ago (thyrotropin releasing hormone receptor agonist) 1347030 (PubChem) 0.751 0.593 0.853 0.00429 0.748 0.833 0.637 3.07×10-05
52 PR_ant (progesterone receptor antagonist) 1347031 (PubChem) 0.831 0.757 0.821 0.296 0.892 0.880 0.794 0.0129
53 TGFb_ant (transforming growth factor beta antagonist) 1347032 (PubChem) 0.860 0.780 0.824 0.134 0.809 0.750 0.765 0.0357
54 PXR_ago (human pregnane X receptor agonist) 1347033 (PubChem) 0.838 0.745 0.817 0.433 0.851 0.759 0.817 0.225
55 CaspH_ind (caspase-3/7 in HepG2 inducer) 1347034 (PubChem) 0.858 0.773 0.856 0.0947 0.870 0.791 0.852 0.0361
56 TGFb_ago (transforming growth factor beta agonist) 1347035 (PubChem) 0.900 0.818 0.937 0.000548 0.968 1.00 0.938 0.000832
57 PR_ago (progesterone receptor agonist) 1347036 (PubChem) 0.799 0.537 0.986 0.176 0.943 0.833 0.989 0.00589
58 CaspC_ind (caspase-3/7 in CHO-K1 inducer) 1347037 (PubChem) 0.863 0.771 0.882 0.00512 0.884 0.850 0.785 0.00122
59 TRHR_ant (thyrotropin releasing hormone receptor antagonist) 1347038 (PubChem) 0.828 0.870 0.701 0.00705 0.822 0.700 0.841 0.000180