Comprehensive reports featuring these visualizations for all DUDE-Z systems can be accessed at dude2022.docking.org. The optimum tested coordinate is found to be (0.8, 1.9). Right: The heatmap for the latter step shows a finer resolution of exploration in the neighborhood around the optimum witnessed in the previous step. Note the nontrivial degree of fluctuation in enrichment across tested coordinates, even at the finer resolution. Docking models that consistently produce incorrect poses for known ligands are defective, regardless of whether they yield high enrichment. Although we typically do not know the exact pose of every known ligand in the retrospective dataset, we generally expect that most predicted poses should overlap the crystallographic ligand pose and mirror its receptor interactions. We illustrate such pose-oriented considerations in two UCSF Chimera 56 sessions, each displaying a superimposition of the receptor, the crystallographic ligand, and the predicted poses of the known ligands for comparison (Figure ). In some cases, most ligands present a compact superimposition with high overlap, which often occurs when a single "warhead" dominates receptor-ligand interactions, as seen in coagulation factor VIIa (FA7). In other cases, the superimposition might be less defined, but it can still confirm that the predicted poses occupy the same region as the experimentally observed ligand, as seen in HIV-1 protease (HIVPR). Encouraged by the ability of DockOpt to produce docking models apparently suitable for prospective docking (Figure ), we built a web-based interface for it at tldr.docking.org under the "DockOpt" module (Figure ). Registration is free. Sample data for 43 targets in ready-to-use formats are available at dudez2022.docking.org. This regression was calculated with the constraint that the y-intercept be equal to 2 hours, corresponding to the minimum time necessary to generate the candidate docking models using the default DockOpt configuration.