Violin plots to display the distribution of distances for every fingerprint and heatmaps to visualize correlations between fingerprints were generated using the seaborn (0.11.2) package. The pairwise distance distributions were balanced out by calculating the ranking of molecular pairs for every compound, resulting in 1,213 ranked lists of 1,213 pairs each for the FDA set, 1,500 ranked lists of 1,500 ranked pairs for the EGFR set and 274 ranked lists of 274 pairs for the polymyxin B similarity set.