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. Author manuscript; available in PMC: 2009 Mar 30.
Published in final edited form as: J Med Chem. 2009 Jan 22;52(2):397–406. doi: 10.1021/jm8009958

Table 2.

Comparison of MRC docking vs. 4D docking in reproducing the binding mode of three ERRInline graphic modulators (positive values of the binding score are indicative of incorrect binding modes). Both methods achieved a highly accurate docking pose as the lowest score.

graphic file with name nihms84406f6.jpg
1
(agonist)		 2
(inverse agonist)		 3
(inverse agonist)
RMSD (Å) Binding Score RMSD (Å) Binding Score RMSD(Å) Binding Score
MRC – 1S9Q 8.1 62.1 1.0 -40.0 1.8 -33.5
MRC – 2EWP 10.3 141.1 1.1 -33.5 0.6 -42.7
MRC – 2GPP 0.4 -29.8 9.7 -25.9 10.1 -21.5
MRC – Overall 0.4 -29.8 1.0 -40.0 0.6 -42.7
4D Docking 0.4 -30.0 0.9 -32.0 0.6 -42.2