Table 12 Effect of AD definition on OPERA’s concordance metrics
From: Open-source QSAR models for pKa prediction using multiple machine learning approaches
| Â | Acidic benchmark dataset (2457) | Basic benchmark dataset (1089) | ||||
|---|---|---|---|---|---|---|
All overlapping | Inside AD | Outside AD | All overlapping | Inside AD | Outside AD | |
Number of chemicals | 1847 | 1472 | 375 | 853 | 748 | 105 |
R2 | 0.53 | 0.60 | 0.18 | 0.68 | 0.71 | 0.56 |
RMSE | 3.82 | 3.3 | 5.41 | 2.17 | 1.99 | 3.18 |