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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