Figure 6.

Distributions of Pearson correlation values for the protocol W0e and for ABFE calculations, obtained by bootstrap and based on the uncertainties of the experimental affinity measurements and computational predictions. In the violin plots, the white circle represents the r_p value of the original sample, whereas the dashed horizontal lines the first, second, and third quartiles of the bootstrap distribution. The probability density on the bottom row show the distribution of r_p for ABFE subtracted from the distribution of r_p for MMPBSA. The fraction of the area above or below zero is reported on the plots, the median is shown as a dashed line, and a difference value of zero is marked with a vertical gray dotted line.