We believe limitations due to the length of the SuMD simulations and the approximations made in FMO, accounted for the fact that these calculations on their own did not fully replicate the experimental data. However, by combining the SuMD simulations (residence time) and DA-QM-FMO (binding interaction energy) the method was able to improve the predictive power. We refer to the combination of descriptors as the P-score (Figure .4). The Pscore prioritises protein-ligand binding poses based on stability and interaction energy of binding modes.