The most common and computationally cheapest method for suggesting potential binding modes of ligand is docking. However, docking is designed to rapidly screen large molecular libraries and compromises accuracy to achieve such high speed. As a result, docking is not very efficient is identifying the true binding mode(s). Moreover, docking scores do not correlate well with binding affinities and thus, they do not give reasonable estimates of occupancy ratios of multiple binding modes (if present).