Fig. 5. Iterative multi-step pathway generation. The routes are constructed by iteratively applying single-step retrosynthetic methodology to (a) Rufinamide, (b) an antagonist of the interaction between WDR5 and MLL1, from the example of Grzybowski et al.,¹⁶ (c) an allosteric activator for GPX4, and (d) an intermediate of a drug candidate from the example of Segler et al.¹⁹ The suggested disconnections are consistent with published pathways. The number before the “.” indicates the reaction class, and the number after the “.” indicates the ranking in the top-10 prediction.