Table 6 Performance measures for binary classification of mixin models, Q refers to relative quantity of NA compounds added to the training data
From: Nonadditivity in public and inhouse data: implications for drug design
ChEMBL data | RF (MCC for test) | ||||
|---|---|---|---|---|---|
Q0 (0.0%)* | Q1 (0.6%)* | Median (1.3%)* | Q3 (2.6%)* | ||
1613777 | DTC-split | 0.02 | 0.04 | − 0.04 | 0.02 |
|  | All-split | 0.00 | 0.04 | − 0.05 | − 0.02 |
1613797 | DTC-split | − 0.03 | 0.07 | 0.20 | − 0.12 |
| Â | All-split | 0.00 | 0.00 | 0.00 | 0.00 |
1614027 | DTC-split | 0.28 | 0.28 | 0.28 | 0.20 |
|  | All-split | 0.22 | 0.04 | − 0.05 | 0.11 |