SYNTHETIC PATHWAY CONSTRUCTING EQUIPMENT, SYNTHETIC PATHWAY CONSTRUCTING METHOD, SYNTHETIC PATHWAY CONSTRUCTING PROGRAM, AND PROCESSES FOR MANUFACTURING 3-HYDROXYPROPIONIC ACID, CROTONYL ALCOHOL AND BUTADIENE

摘要

In order to construct a synthetic pathway of a compound without any limitation on chemical transformation rules, this synthetic pathway constructing equipment is provided with: a conversion section for converting the chemical structures of compounds to universal features (UFs); a calculation section for setting pairs of compounds and subtracting the UF of one of the compounds constituting each pair from the UF of the other to calculate the difference features (DFs); a determination section for comparing DFs of known-reaction pairs of compounds, the reactions related to the known-reaction pairs being known, with DFs of unknown-reaction pairs of compounds, the reactions related to the unknown-reaction pairs being unknown, and thus determining imaginary reactions, which are unknown reactions related to unknown-reaction pairs of compounds that each have the same DF as that of any of the known-reaction pairs of compounds; a synthetic pathway producing section for producing synthetic pathways of compounds using nodes representing compounds and edges representing known reactions and imaginary reactions; and a selection section for selecting synthetic pathways from starting compounds to desired compounds among the synthetic pathways produced above.