The worst RMSD after MD was reported for the BACE_-2 ligand. Based on the MD trajectory, the BACE_2 ligand drifted away from the binding site after 14 ns of MD. Therefore, we decided to perform MD simulations on the released BACE_2 crystal structure (Fig. and Fig. .A) to find the cause of the drifting of the predicted pose -whether it was because of poor pose prediction or because of any force field errors. Our results show that starting with the crystal structure, the ligand stays in the binding site after 14 ns of MD (Fig. .B). However, the non-macrocyclic part of the ligand moved from its initial position. Furthermore, if we compare the BACE_2 crystal structure to our 'best' pose before MD, we notice that these are two different BACE_2 conformers with many structural differences (Fig. .C, circled regions). This finding means that our BACE_2 docked ligand left the binding site during MD simulations, likely because of its poor starting conformation. This highlights the importance of correct conformer generation for accurate pose prediction.