Table 4.
Name | TP/FN FP/TN |
Accuracy | Sensitivity | Specificity | BAC | Kappa | ROC |
---|---|---|---|---|---|---|---|
SVM-72 model* |
1,987/979 410/83,985 |
0.984 | 0.670 | 0.995 | 0.833 | 0.733 | 0.962 |
1,838/854 327/74,043 |
0.985 | 0.683 | 0.996 | 0.839 | 0.749 | 0.966 | |
ACD/Percepta |
1,890/802 6,518/67,852 |
0.905 | 0.702 | 0.912 | 0.807 | 0.304 | 0.890 |
ADMET Predictor |
2,329/363 25,495/48,875 |
0.664 | 0.865 | 0.657 | 0.761 | 0.095 | 0.866 |
StarDrop |
2,357/335 32,963/41,407 |
0.568 | 0.876 | 0.557 | 0.716 | 0.063 | 0.831 |
*For the SVM model, the first row represents the results for all test set compounds, and the second row represents the results for 77,062 compounds used with all three commercial software programs to predict the hERG inhibitory activity.