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. Author manuscript; available in PMC: 2009 Nov 1.
Published in final edited form as: Steroids. 2008 Jun 22;73(12):1252–1261. doi: 10.1016/j.steroids.2008.06.004

Table 2.

The binding energy values (ΔEbinding, in kcal/mol) of raloxifene (RAL), ICI-182,780, and compounds 7 with the ligand binding domain of human ERα.

Ligand ΔEbinding (kcal/mol)
Raloxifene (RAL) −218.7
ICI-182,780 −191.5
Compound 7 −284.9
Compound 7a (n = 4) −281.9
Compound 7b (n = 2) −282.1

Note: The binding energy value (ΔEbinding) was calculated with the following equation: ΔEbinding = Ecomplex − (Eligand + EERα), where Ecomplex is the potential energy for the complex of human ERα with the ligand, Eligand is the potential energy of the ligand itself, and EERα is the potential energy of the receptor itself.