The performance of the docking model was validated by redocking to validate docking power (RMSD ≤ 2 Å) and retrospective control (enrichment analysis) to validate screening power. DeepCoy was utilized to generate decoy (active: decoy = 1:50) for the latter step , and the performance was measured by the receiver Operating Characteristic (ROC) curve and Area Under the Curve (AUC). Additionally, the Geometric Mean (G-Mean) was employed to determine the optimal cut-off point for the ROC curve . The G-Mean is a metric measuring the balance between classification performance for majority and minority classes.