Input | Model | Ave. | AR | AR-LBD | ER | ER-LBD | AhR | Aromatase | PPAR- γ | ARE | ATAD5 | HSE | MMP | p53 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SMILES Matrix | CNN | 0.813 | 0.789 | 0.793 | 0.776 | 0.765 | 0.905 | 0.786 | 0.791 | 0.754 | 0.803 | 0.835 | 0.928 | 0.832 |
ECFP | DNN | 0.768 | 0.850 | 0.690 | 0.840 | 0.760 | 0.660 | 0.720 | 0.700 | 0.730 | 0.860 | 0.810 | 0.820 | 0.780 |
ECFP+DeepTox | DNN | 0.837 | 0.778 | 0.825 | 0.791 | 0.811 | 0.923 | 0.804 | 0.856 | 0.829 | 0.775 | 0.863 | 0.930 | 0.860 |
ECFP+DeepTox | SVM | 0.832 | 0.882 | 0.748 | 0.799 | 0.798 | 0.919 | 0.819 | 0.856 | 0.818 | 0.781 | 0.848 | 0.946 | 0.854 |
ECFP+DeepTox | RF | 0.820 | 0.776 | 0.812 | 0.770 | 0.746 | 0.917 | 0.806 | 0.827 | 0.810 | 0.786 | 0.826 | 0.945 | 0.835 |
ECFP+DeepTox | ElNet | 0.803 | 0.788 | 0.692 | 0.765 | 0.805 | 0.897 | 0.763 | 0.805 | 0.778 | 0.768 | 0.844 | 0.924 | 0.818 |