Table 1.

Structures of the 11 reference ligands published by Schneider et al.,^[22] and their corresponding available PDB IDs, experimental free energies (ΔG_exp), and the length of MD simulations.

	R=	PDB ID	ΔGexp (Kcal/mol)	MD (ns)
1		4F6W	−10.324	500
2		4F7L	−10.979	500
3		4F7J	−7.184
4		4F70	−7.877
5		4F6U	−8.447	500
6	H		No bind
7		4F6S	−7.533
8			−7.965
9			−7.482
10			−8.078	500
11		4F7N	−9.739	500