Among the top 1% ranks, DiffDock-L+Gnina recovered 17% of the active scaffolds. The recovery was higher for Vina+Gnina (19%) but lower for DiffDock_L+Vina (11%) and Vina+Vina (4%), indicating a major impact of the scoring functions on VS performance. Weaker correlations were observed between the AUC values obtained with the same pose sampling method in conjunction with the two scoring functions (Figures and). Specifically, when using DiffDock-L as the pose sampling method, the AUC values from the two scoring functions produced a Pearson correlation coefficient of 0.65. With Vina poses, the correlation coefficient between the AUC values was 0.64. Strong correlations were observed for BEDROC and EF1% between the DiffDock-L and Vina pose sampling methods, but only when combined with the Gnina scoring function (BEDROC r = 0.88, 𝘱-value < 10-4; EF1% r = 0.86, 𝘱-value < 10-4). In contrast, when combined with the Vina scoring function, the correlation between the VS results obtained from the two pose sampling methods was much weaker (BEDROC r = 0.30, 𝘱-value = 0.05; EF1% r = 0.06, 𝘱-value = 0.71).