Figure 6.

Comparison of conformational ensemble model to other kinds of models. Each column of the figure describes a model. Sixteen ligands with experimental information (except for Cordycepin) are plotted. Black dots indicate the ligand is confirmed by reference or yeast test as selective ERβ agonist, while empty dots shows they are not. The bar in each column shows the value of 17β-estradiol calculated in that model, as the cut-off value. For conformational ensemble model, thresholds are marked at 1.11 and 0.99 as described in text. The figure shows that only the conformational ensemble model gives the closest prediction to experimental data.