Table 3.

Comparison of RMSDs of both types of poses with respect to the crystal geometry of IDD594.

Ligand #	Pose Type 1		Pose Type 2
	Avg. IE (kCal·mol−1)	RMSD Crystal Geometry (Å)	Avg. IE (kCal·mol−1)	RMSD Crystal Geometry (Å)
Predicted pose superimposed on crystal geometry (grey)
10	−107.67	0.223	2.35	2.042
16	−89.93	0.263	−18.68	2.563
19	−121.11	0.137	18.24	2.128
24	−98.39	0.943	−33.42	2.342
25	−100.45	1.180	−19.97	2.603