METHOD FOR GENERATING COMPOUND STRUCTURE, PROGRAM FOR GENERATING COMPOUND STRUCTURE, AND DEVICE FOR GENERATING COMPOUND STRUCTURE

摘要

The present invention provides a method for generating a compound structure, a program for generating a compound structure, and a device for generating a compound structure, which are capable of acquiring a modified compound structure having synthetic aptitude. The method for generating a compound structure includes: (A) a step of preparing a standard compound database for evaluating a synthetic aptitude, and a compound structure; (B) a step of selecting any one of an addition of an atom or an atomic group to the compound structure, or a deletion of an atom or an atomic group from the compound structure; (C) a step of, in a case of selecting the addition of an atom or an atomic group to the compound structure, bonding a new atom or a new atomic group to an atom selected from atoms included in the compound structure, or in a case of selecting the deletion an atom or an atomic group from the compound structure, deleting an selected atom or atomic group from the atoms included in the compound structure, thereby obtaining a modified compound structure; (D) a step of determining a synthetic aptitude of the modified compound structure based on information of the compound database; (E) a step of, in a case where the modified compound structure has the synthetic aptitude, probabilistically accepting the modification, or in a case where the modified compound structure does not have the synthetic aptitude, probabilistically rejecting the modification; and (F) a step of repeating the steps (B) to (E) until the compound structure which has undergone the step (E) satisfies a termination condition.