Table 2. Free Energies of Ligand/Protein Binding at T = 298 K^a.

	MM/PBSAb		ICMc	experimentd
	kcal/mol
ligand/protein	ΔGbind	ΔGg	ΔGg	ΔGbind	IC50e (nM)
BNZ/ERRγ	–14.26 ± 1.32	–17.93 ± 1.43	–25.97		ND
PHN/ERRγ	–16.49 ± 1.97	–25.57 ± 2.12	–32.27		ND
BPA-A/ERRγ	–31.82 ± 2.04	–53.30 ± 2.12	–65.35	–10.88	9.78 ± 0.87
BPA-C/ERRγ	–29.88 ± 2.28	–52.59 ± 2.12	–63.51	–10.83	10.6 ± 0.87
BPA-D/ERRγ	–19.14 ± 1.87	–36.49 ± 1.73	–53.79		ND

^aNotes: ND, not determined; superscripted g, at gas state.

^bFree energies were calculated as described in ref (27).

^cBinding energies were computed with ICM-Pro 3.7 software. (20)

^dFree energies were calculated as described in ref (46).

^eExperimental half inhibitor concentrations (IC₅₀).¹⁷