Table 4 The amounts of compounds outside the applicability domain in the test set at different \(Z\) and k values
From: A multitask GNN-based interpretable model for discovery of selective JAK inhibitors
\(Z\) | − 0.25 | − 0.2 | − 0.15 | − 0.1 |
k | ||||
3 | 130 | 92 | 67 | 43 |
4 | 176 | 117 | 87 | 51 |
5 | 226 | 150 | 114 | 69 |
\({D}_{T}\) | 0.06315 | 0.07576 | 0.08837 | 0.1010 |