Property | Method | Features | Fivefold cross validation | External validation dataset | ||||||
---|---|---|---|---|---|---|---|---|---|---|
Sensitivity | Specificity | Accuracy | AUC | Sensitivity | Specificity | Accuracy | AUC | |||
HIA | RF | MACCS | 0.820 | 0.743 | 0.782 | 0.846 | 0.801 | 0.743 | 0.773 | 0.831 |
F (20%) | RF | MACCS | 0.731 | 0.647 | 0.689 | 0.759 | 0.680 | 0.663 | 0.671 | 0.746 |
F (30%) | RF | ECFP6 | 0.743 | 0.605 | 0.669 | 0.715 | 0.751 | 0.601 | 0.667 | 0.718 |
BBB | SVM | ECFP2 | 0.962 | 0.813 | 0.926 | 0.948 | 0.993 | 0.854 | 0.962 | 0.975 |
Pgp-inhibitor | SVM | ECFP4 | 0.887 | 0.789 | 0.848 | 0.908 | 0.863 | 0.802 | 0.838 | 0.913 |
Pgp-substrate | SVM | ECFP4 | 0.839 | 0.807 | 0.824 | 0.899 | 0.826 | 0.854 | 0.840 | 0.905 |
CYP1A2-inhibitor | SVM | ECFP4 | 0.833 | 0.864 | 0.849 | 0.928 | 0.853 | 0.880 | 0.867 | 0.939 |
CYP1A2-substrate | RF | ECFP4 | 0.768 | 0.636 | 0.702 | 0.801 | 0.768 | 0.637 | 0.702 | 0.802 |
CYP3A4-inhibitor | SVM | ECFP4 | 0.759 | 0.858 | 0.817 | 0.901 | 0.788 | 0.860 | 0.829 | 0.909 |
CYP3A4-substrate | RF | ECFP4 | 0.798 | 0.716 | 0.757 | 0.835 | 0.819 | 0.679 | 0.749 | 0.835 |
CYP2C19-inhibitor | SVM | ECFP2 | 0.826 | 0.819 | 0.822 | 0.893 | 0.812 | 0.825 | 0.819 | 0.899 |
CYP2C19-substrate | RF | ECFP2 | 0.735 | 0.744 | 0.740 | 0.816 | 0.871 | 0.667 | 0.769 | 0.853 |
CYP2C9-inhibitor | SVM | ECFP4 | 0.719 | 0.898 | 0.837 | 0.900 | 0.730 | 0.882 | 0.830 | 0.894 |
CYP2C9-substrate | RF | ECFP4 | 0.746 | 0.709 | 0.728 | 0.819 | 0.746 | 0.709 | 0.734 | 0.824 |
CYP2D6-inhibitor | RF | ECFP4 | 0.770 | 0.811 | 0.793 | 0.868 | 0.771 | 0.812 | 0.795 | 0.882 |
CYP2D6-substrate | RF | ECFP4 | 0.765 | 0.73 | 0.748 | 0.823 | 0.792 | 0.73 | 0.76 | 0.833 |
hERG | RF | 2D | 0.908 | 0.700 | 0.844 | 0.879 | 0.888 | 0.762 | 0.848 | 0.873 |
H-HT | RF | 2D | 0.780 | 0.520 | 0.689 | 0.710 | 0.785 | 0.487 | 0.681 | 0.683 |
Ames | RF | MACCS | 0.800 | 0.841 | 0.820 | 0.890 | 0.848 | 0.816 | 0.834 | 0.897 |
SkinSen | RF | MACCS | 0.685 | 0.727 | 0.706 | 0.760 | 0.715 | 0.727 | 0.731 | 0.774 |
DILI | RF | MACCS | 0.866 | 0.813 | 0.840 | 0.904 | 0.830 | 0.857 | 0.843 | 0.910 |
FDAMDD | RF | ECFP4 | 0.848 | 0.812 | 0.832 | 0.904 | 0.853 | 0.782 | 0.821 | 0.892 |