Method for generating compound structure, program for generating compound structure, and device for generating compound structure

A non-temporary and computer-readable recording medium, which causes, when read by a computer, the computer to execute a method for generating a compound structure, the method comprising:

• (A) preparing a standard compound database for evaluating a synthetic aptitude, and a compound structure;
• (B) 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) 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 of an atom or an atomic group from the compound structure, deleting an atom or atomic group selected from atoms or atomic groups included in the compound structure, thereby obtaining a modified compound structure;
• (D) determining a synthetic aptitude of the modified compound structure based on information of the compound database;
• (E) 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) repeating the selection in (B) to the acceptance and the rejection in (E) until the compound structure which has undergone the acceptance or the rejection in (E) satisfies a termination condition.

A device for generating a compound structure, the device comprising at least one processor configured to:

• (A) acquire a standard compound database for evaluating a synthetic aptitude, and a compound structure;
• (B) select 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) bond a new atom to an atom selected from atoms included in the compound structure in a case of selecting the addition of an atom or an atomic group to the compound structure, or delete an atom or atomic group selected from atoms or atomic groups included in the compound structure in a case of selecting the deletion of an atom or an atomic group from the compound structure, thereby obtaining a modified compound structure;
• (D) determine a synthetic aptitude of the modified compound structure based on information of the compound database;
• (E) accept the modification, in a case where the modified compound structure has the synthetic aptitude, or reject the modification in a case where the modified compound structure does not have the synthetic aptitude;
• and
• (F) repeatedly perform the selection of (B), the obtaining of the modified compound structure of (C) and the determination of (E), until the compound structure which has undergone the determination of (E) satisfies a termination condition.