Fig. 9.
Predicted vs. experimental value correlation plots of 2 best performing methods and one representative average method in the SAMPL7 pKa challenge. Dark and light green shaded areas indicate 0.5 and 1.0 units of error. Error bars indicate standard error of the mean of predicted and experimental values. Some SEM values are too small to be seen under the data points. Method DFT_M05-2X_SMD [94] was selected as the method with the median RMSE of all ranked methods analyzed in the challenge. Performance statistics of these methods is available in Table 4