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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 4.

Figure 4

Ligand pose properties based on different sets of 128 top-scoring molecules prioritized by one of four scoring schemes and then rescored with the other three functions: DOCK energy score (DCEVDW+ES, black), van der Waals footprint score plus electrostatic footprint score (FPSVDW+ES, orange), van der Waals footprint score (FPSVDW, green), and electrostatic footprint score (FPSES, blue). Histogrammed panels a-c show DOCK score distributions and individual energy components, panels d–f show different FPS score distributions, panels g–i show molecular weight, number of ligand rotatable bonds, and ligand efficiency, panels j–k show ligand formal charge, and volume overlap.