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. Author manuscript; available in PMC: 2012 Jul 25.
Published in final edited form as: J Chem Inf Model. 2011 Jul 11;51(7):1648–1655. doi: 10.1021/ci200126v

Table 2.

MF-FEB Predictions Performed with Self-docked Poses a

Ligands Experimental AutoDock4 MF-FEB
ΔGexp (kcal/mol) rmsd (Å) Score (kcal/mol) rmsd (Å) ΔΔGbinding (kcal/mol)
n-butylbenzene −6.7 ± 0.02 1.0 −5.24 1.2 −11.3 ± 1.2
i-butylbenzene −6.5 ± 0.06 1.7 −4.97 0.4 −7.3 ± 0.1
ethylbenzene −5.8 ± 0.07 1.3 −4.46 0.4 −5.9 ± 0.1
benzofuran −5.5 ± 0.03 2.2 −4.77 2.1 −6.2 ± 0.5
benzene −5.2 ± 0.16 1.1 −4.00 0.7 −4.4 ± 0.7
indole −4.9 ± 0.06 1.5 −5.05 0.6 −3.8 ± 0.2
p-xylene −4.7 ± 0.06 1.3 −4.54 0.6 −7.0 ± 0.6
o-xylene −4.6 ± 0.06 1.1 −4.51 0.7 −6.4 ± 0.2
a

The listed root-mean-square deviation (rmsd) compared the co-crystal structures to either AutoDock-generated or MD-FEB poses. Only non-hydrogen atoms were used to tabulate rmsd values. The MF-FEB calculations were repeated 3 times with different starting seeds. The ΔGexp data was included for ease of reference.