The Cambridge Crystallographic Data Centre GOLD docking package is used here. GOLD is a nondeterministic genetic algorithm and running it multiple times samples the possible binding states, local and global minima of the binding interaction model fitness function, which is the modeled protein-ligand total interaction energy. Large sets of docking jobs of the molecules are done to sample the distribution of states quantified by total and individual atomic docking scores, i.e. binding interaction energy. Each inter-atomic interaction is modeled by different contributions, including the mentioned van der Waals, torsional rotations, longer range hydrogen bonding, electrostatic, electronic quantum structure, and importantly polar and non-polar solvent.