Table 5.
Results from TIMES-SS and VEGA on substances which are not in their training sets. Derek Nexus is excluded from the table due to its lack of domain. Substances within the domain of TIMES-SS are those which have fragments completely contained in the model. The low, moderate, and good rankings are based on the structural similarity of the substance being predicted to substances in the training set [21].
| eChemPortal Chemicals | NICEATM Chemicals | |||||||
|---|---|---|---|---|---|---|---|---|
| Accuracy | Balanced Accuracy | Sensitivity | Specificity | Accuracy | Balanced Accuracy | Sensitivity | Specificity | |
| TIMES-SS | ||||||||
| In Domain | 80% | 79% | 75% | 82% | 85% | 82% | 86% | 77% |
| Out of Domain | 66% | 63% | 57% | 69% | 58% | 58% | 63% | 53% |
| VEGA | ||||||||
| Good | 40% | 59% | 98% | 20% | 71% | 66% | 91% | 40% |
| Moderate | 31% | 51% | 82% | 19% | 62% | 54% | 96% | 11% |
| Low | 51% | 57% | 71% | 42% | 55% | 55% | 75% | 36% |