Calculated relative affinity shifts and experimental efficacy profiles of 2R ligands. Affinity shifts were calculated as the difference between the relative binding free energy of each ligand in the active and inactive state of the receptor with an agonist as the reference. Ligands are colored according to their efficacy profiles (G-protein-mediated signaling): agonists (green), partial agonists (orange), and non-agonists (red). Error bars correspond to the standard deviation. The boxplot in the top left corner shows the affinity shift distribution of the different ligand groups. Boxes represent the 50th percentile of the data and the black bands show the median value. The whiskers correspond to 1.5 times the interquartile range. n.s.: not significant, *p0.05, **p0.01, and ***p0.001 according to a KruskalWallis test followed by a Dunn's test.
