Table 1 Comparison of the predictive performance of QSAR tools for in-house aromatic amines
Derek Nexus | GT_EXPERT | GT1_BMUT | Leadscope Model Applier | ΔΔE | |
|---|---|---|---|---|---|
Accuracy | 57.6% | 44.7% | 57.6% | 50.0% | 69.4% |
Sensitivity | 35.3% | 39.2% | 62.5% | 43.2% | 74.5% |
Specificity | 91.2% | 52.9% | 50.0% | 61.5% | 61.8% |
Positive prediction value | 85.7% | 55.6% | 65.8% | 65.5% | 74.5% |
Negative prediction value | 48.4% | 36.7% | 46.4% | 39.0% | 61.8% |
Matthews correlation coefficient | 0.3 | −0.1 | 0.1 | 0.0 | 0.4 |
Coverage | 100% | 100% | 77.6% | 82.3% | 100% |
Inconclusive | N/A | N/A | 22.4% | 10.6% | N/A |
Out of domain | N/A | N/A | N/A | 7.1% | N/A |