Notably the structure of the top 2 most potent D2B compounds, 8 and 9, are remarkably different from the in silico screen's top two compounds, 13 and 14. Whilst 8 and 9 both contain aniline motifs, typically avoided due to their propensity to form reactive metabolites, this deleterious functionality is absent in not just 13 and 14, but all the top 5 predicted most potent compounds.