Fig. 6. Histogram ranking of the five most identified ligands that appear on the volcano plateau (i.e., with descriptor values between –32.1 and –23.0 kcal mol–1) by metal type as predicted by the machine learning model using the BoB representation. The histogram is scaled relative to the Pd/oxazole ligand combination, which has the highest metal/ligand occurrence appearing 38 times on the volcano plateau.
