Overall, AutoDock Vina has good RMSD accuracy with 18 poses having ≤ 2 Å RMSD. AutoDock Vina automatically clusters the docked poses, unlike HYBRID. As a result, the poses were far apart in RMSD, and we were able to narrow down on a single pose during pose selection for most of the ligands. Thus, we submitted multiple pose predictions for only four ligands in the AutoDock Vina submission, and for all of them, the 'top' pose and the 'best' pose were the same. Also, the median RMSD of 1.27 Å for AutoDock Vina was almost the same as HYBRID ( 1.28 Å). The docking algorithm failed for the two ligands BACE_13 and BACE_18 and generated poses were far from the expected. This resulted in a high mean RMSD of 1.55 Å.