In the last step of our pose prediction protocol, we picked the final poses based on both the stability of the ligand in the binding pocket and MM-GBSA scores. We assessed the stability of the poses in the binding site by calculating the RMSD of the docked poses at the start and the end of the MD simulations. Both these methods have been successfully used to discriminate between binding poses in literature. Liu et.al. showed that stability of poses in MD simulations is a better metric compared to docking scores for discriminating between correct and decoy poses, while Kaus et al.