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. Author manuscript; available in PMC: 2015 Jan 1.
Published in final edited form as: Bioorg Med Chem. 2013 Oct 26;22(1):651–661. doi: 10.1016/j.bmc.2013.10.022

Figure 6.

Figure 6

Per-residue energy differences (pose minus reference) for four ensembles comprised of the 20 top-scoring compounds derived from (a) DCEVDW+ES, (b) FPSVDW+ES, (c) FPSVDW, and (d) FPSES ranking methods. Steric packing differences (ΔVDW) are in black and the electrostatic differences (ΔES) are in red. Positive values indicate the reference makes stronger interactions at specific residues; negative values indicate the candidate molecule makes stronger interactions at specific residues. Energies in kcal/mol.