Table 3.
The test results for the performance of the 60 multiple QSAR models determined by test set validation.
| Object | Target | MACCS | ECFP6 | ||||||
|---|---|---|---|---|---|---|---|---|---|
| NB | SVM | NB | SVM | ||||||
| AUC | NER | AUC | NER | AUC | NER | AUC | NER | ||
| HIV-1 | CXCR4 | 1 | 0.989 | 1 | 0.989 | 1 | 0.989 | 1 | 0.989 |
| CCR5 | 0.981 | 0.891 | 0.999 | 0.990 | 0.995 | 0.926 | 1 | 0.978 | |
| GP120 | 0.881 | 0.784 | 0.940 | 0.861 | 0.883 | 0.775 | 0.910 | 0.759 | |
| GP41 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | |
| RT | 0.837 | 0.745 | 0.995 | 0.964 | 0.899 | 0.799 | 0.994 | 0.963 | |
| IN | 0.934 | 0.856 | 0.997 | 0.979 | 0.947 | 0.876 | 0.996 | 0.972 | |
| PR | 0.975 | 0.897 | 1 | 0.991 | 0.982 | 0.932 | 0.999 | 0.987 | |
| Gag-pol | 0.977 | 0.938 | 0.988 | 0.969 | 0.975 | 0.923 | 1 | 0.969 | |
| Protein tat | 0.833 | 0.771 | 0.920 | 0.810 | 0.864 | 0.803 | 0.926 | 0.749 | |
| PKC | 1 | 1 | 1 | 0.889 | 1 | 0.944 | 1 | 0.889 | |
| CYP3A | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0.900 | |
| HCV | NS3/4A | 0.986 | 0.836 | 1 | 0.996 | 0.987 | 0.946 | 1 | 0.971 |
| NS4B | 0.842 | 0.833 | 0.925 | 0.833 | 0.867 | 0.833 | 0.908 | 0.833 | |
| NS5A | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | |
| NS5B | 0.907 | 0.837 | 1 | 0.984 | 0.944 | 0.788 | 1 | 0.988 | |