Using ROC-AUC to measure VS success across the 43 DUDE-Z targets, DiffDock-L achieved average values of 0.76 with the Vina scoring function and 0.82 with the Gnina scoring function (Figure ). In comparison, when Vina was used as the sampling method, the average ROC-AUCs obtained with the Vina and Gnina scoring functions were 0.75 and 0.84, respectively. These results suggest that the VS performance using DiffDock-L as the pose sampling method is comparable to the Vina approach. For all four combinations of pose sampling and scoring functions analyzed, the performance of VS varied across the 43 DUDE-Z targets. This variability is illustrated by the observed ROC-AUCs (Figure and Table ), BEDROC scores (Figure and Table ), and EF1% values (Table ). While the ROC-AUC serves as a good indicator of the overall discriminative power of a VS approach, BEDROC and EF1% concentrate on quantifying early enrichment, meaning the method's ability to rank active compounds highly in the hit list (e.g., within the top 1% of ranks).