Fig. 6: Comparison of routes found with hybrid and single-model searches.
From: Merging enzymatic and synthetic chemistry with computational synthesis planning
a Number of molecules for which synthesis routes were found out of 1000 molecules randomly sampled from the ZINC “boutique” subset. Each pathway search was performed with the same parameters using only the synthetic template prioritizer, only the enzymatic template prioritizer, or both template prioritizers at the same time (hybrid). Comparison of the number of steps in the shortest pathway found with the hybrid pathway planner (containing ≥1 enzymatic step) compared to the shortest pathway found with the organic pathway planner for molecules for which pathways were found by both (431 total) from the ZINC15 boutique sample when b each step in a sequence of enzymatic steps is counted and c consecutive enzymatic steps (cascades) are counted as a single synthetic step.
