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. Author manuscript; available in PMC: 2019 May 1.
Published in final edited form as: Comput Toxicol. 2018 Nov 28;10:1–16. doi: 10.1016/j.comtox.2018.11.003

Fig. 9.

Fig. 9.

LEdock and LEexp correlations for Group A and B ligands with human ERa-LBD. (A) Group A ligands (filled circles) with names (Fig. 2, Table 1). (B) Group B ligands (open circles) with names according to Bergquist et al. (2018) (Fig. 3, Table 2). LEdock = -ΔG/Nh, where LEdock = ligand efficiency for docking, ΔG = free energy of ligand-receptor binding from docking results, and Nh = number of heavy (non-hydrogen) atoms in the ligand. The Pearson partial correlation coefficient (rp, to correct for the covariate, Nh) and associated p-value are shown in each panel.