In order to create different structures and generate new ideas for potential catalysts, we perform an additional GA search where we remove any azetidine-containing molecules from the populations. This search yields molecules with ts-scores as low as -139 after 100 generations and the eighth bestperforming molecules in the final population are shown in Figure . The molecules contain pyrrolidine or piperidine moieties or a tertiary amine with two methyl groups as preferred binding motifs.