The scaffold hopping experiment was run in triplicate and the results are shown in Fig. (see Supporting Information Fig. for all training plots). Over the course of 100 epochs, the average Glide docking score of the batch of molecules generated by Link-INVENT gradually becomes more favourable (Fig. ) and the similarity in the docking scores distributions demonstrate reproducible experimental outcome (Fig. ). In contrast to the fragment linking experiment, relatively few molecules possess a more favourable docking score than the reference ligand (shown by the black dotted line). Instead, the majority of molecules score slightly worse (approximately -9.5 kcal/mol). This is not completely unexpected as the MPO objective is significantly more challenging than the previous fragment linking case study.