Figure 1.

The energy of the bound state for the selected protein–ligand complexes. (a) The distribution of the energy computed; outliers with highly positive values are not shown. The median, minimum and maximum values are indicated. (b) The energy of the bound state as a function of the number of non-H ligand atoms. The Pearson linear correlation coefficient (ρ) and the smooth conditional mean (computed with ggplot2; Wickham, 2009 ▸) are shown. (c) Distribution of the bound-state energy normalized by the number of non-H ligand atoms; outliers with highly positive values are not shown. The median, minimum and maximum values are indicated.