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Validation of the MM-GBSA methods with ten novel Smac mimetics. (A) Binding free energy calculated using the MM-GBSA method without inclusion of the ligand reorganization free energy (B) Binding free energy calculated using the MM-GBSA method with inclusion of the ligand reorganization free energy. The red circles are for compounds 32–41, whereas the grey circles are for compound 1–31, used as references.
