Binding modes for the cyclodextrin dataset were determined using 2D NOESY NMR by the Gilson lab . This experimental binding mode information can in turn be used to check if the selected binding mode(s) used in a particular method played a role in the accuracy (or lack thereof) of computed binding free energies. Table summarizes the binding orientations for methylcyclohexanol and rimantadine with each host as determined by the Gilson lab (for specific details of the experimental methods see Ref ).