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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 3.

MF-FEB Predictions using an Apo Lysozyme Protein Structure as the Docking Target 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 1.6 −6.20 1.6 −3.5 ± 0.4
i-butylbenzene −6.5 ± 0.06 1.7 −5.50 1.7 −3.9 ± 0.6
ethylbenzene −5.8 ± 0.07 1.4 −4.84 0.9 −7.3 ± 0.2
benzofuran −5.5 ± 0.03 2.1 −4.69 2.1 −5.5 ± 0.6
benzene −5.2 ± 0.2 1.3 −3.72 0.5 −4.5 ± 1.1
indole −4.9 ± 0.06 1.3 −5.03 1.6 −3.0 ± 0.2
p-xylene −4.7 ± 0.06 1.4 −4.37 1.8 −4.4 ± 1.0
o-xylene −4.6 ± 0.06 1.8 −4.50 0.8 −5.9 ± 2.4
a

For the MF-FEB calculations, three replicate calculations were performed. The experimental binding data is repeated for ease of reference. The root-mean-square deviation (rmsd) compared the co-crystal structures to either AutoDock-generated or MD-FEB poses.