Figure 3
From: Unbiased descriptor and parameter selection confirms the potential of proteochemometric modelling
External prediction for alpha data set. External predictions for alpha data set sorted according to growing values of pK i . The figure shows the experimental pK i values (dashed line) and the mean value of the predicted pK i values (solid line) with a 95 % confidence interval (dotted lines). The predictions shown in the figure are from the PLS modelling after variable selection using PLSfilter.