Figure 2.

Correlations between available pIC₅₀/experimental binding free energies and the averaged binding free energies estimated using the MM/PBSA method for ligand (a) in groups I and II, and (b) in groups II and III. The three ligand categories are distinguished by red dots for group I, blue dots for group II, and green dots for group III, respectively. In (a), the black line fits to all the data points of group II, while the red line to the ones for the group II but ER9. In (b), the black line fits to all the data points.