We generated fifty different docked poses using HYBRID with a resolution of 1 Å, then we visually inspected them using VIDA version 4.3.0 (OpenEye Inc.) to select the most dissimilar poses, with the goal of ensuring broad coverage of possible binding modes but allowing small variations in pose to be explored by subsequent simulations. We selected eleven different docked poses with respect to the position of the substrate analog in the binding site. Additionally, FRED was used to generate fifty different docked poses of paraoxon in the OPH binding site, with a docking resolution of 1 Å. Then, we performed root mean squared deviation (RMSD) clustering to choose the most dissimilar poses among the proposed fifty, within a cutoff of 2 Å. Consequently, two docked poses were selected in this step (Figure ).