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. 2021 Apr 29;26(9):2605. doi: 10.3390/molecules26092605

Table 5.

Comparison of RMSDs of the three types of predicted poses with respect to the crystal geometry of NU6102.

Ligand # Pose Type 1 Pose Type 2 Pose Type 3
Avg. IE (kCal·mol−1) RMSD with Crystal
Geometry (Å)		 Avg. IE (kCal·mol−1) RMSD with Crystal
Geometry (Å)		 Avg. IE (kCal·mol−1) RMSD with Crystal
Geometry (Å)
Predicted pose superimposed on crystal geometry (grey) graphic file with name molecules-26-02605-i003.jpg graphic file with name molecules-26-02605-i004.jpg graphic file with name molecules-26-02605-i005.jpg
3 −434.26 0.832 −422.08 4.072 −299.76 3.212
25 −304.97 0.944 −258.26 4.379 −219.28 2.947
28 −433.67 0.844 - - −334.16 3.221
29 −434.11 0.798 −376.89 3.797 −376.57 2.752
30 −398.53 0.811 −498.35 3.454 −362.61 2.950
33 −432.88 0.567 −414.07 3.680 −317.21 2.908
34 −418.00 0.975 −334.12 3.330 Failed 2.875