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. 2020 Oct 2;120(23):12788–12833. doi: 10.1021/acs.chemrev.0c00534

Figure 7.

Figure 7

Thermodynamic cycle used to compute relative binding free energies (ΔG). Horizontal transformations are difficult as they require the complete annhilation of the ligand in the site and the appearance of the ligand in the solvent. The vertical transformations are more convenient as they are simple perturbations and they can be used to estimate the relative binding free energy.