Fig. 11
From: chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery
Distribution of strain energies for 416 structures from the PDB. The ∆E is computed relative to the global minimum conformation as described in the sdfMMConfAnalysis section above. Each box and whisker in the plot represents the same 416 small molecule conformations that were allowed to relax at most the MaxRMSD [Å] amount from the input. The central horizontal line shows the median of the values in each box. The ends of the box show the first quartile and third quartile of the values. The whiskers correspond to the highest or lowest point that is not an outlier. Outliers are defined as those points that are outside the median ± 1.5 times the interquartile range