Figure 5.

Correlation between predicted and experimental ΔΔG values of ligands across four different GPCRs in the membrane-present (cool colors: blue, cyan, and green) and membrane-absent (warm colors: red, orange, and yellow) systems. The error bars are the standard errors of four independent AMBER-TI runs. The dashed 1:1 line indicates the perfect agreement. The dark- and light-shaded gray areas represent predictions within 1 and 2 kcal/mol from the experiment values, respectively. The figure also presents the overall MUE, RMSE, MCC, r, and ρ for the 53 pairs.