A method for searching a compound executed by a device for searching a compound comprising a processor and a non-transitory and tangible memory, wherein the processor performs, by referring to the memory, comprising:
- inputting a chemical structure of one or more compounds, one or more physical property values according to the chemical structure, and a target value of the physical property values;
- acquiring a candidate structure by changing the chemical structure;
- calculating the physical property value of the candidate structure;
- adopting or rejecting a candidate structure, including:
- performing a first adoption process to determine whether to or not to adopt the candidate structure based on whether or not the physical property value of the candidate structure approaches the target value of the physical property value due to the change in chemical structure,
- in a case where the candidate structure is not adopted by the first adoption process, performing a second adoption process to determine whether to or not to adopt the candidate structure based on whether or not a structural diversity of a structural group composed of the chemical structure and the candidate structure increases due to the change in chemical structure;
- and
- in a case where the candidate structure is not adopted by the first adoption process and the second adoption process, performing a rejection process to reject the change in chemical structure and return to the chemical structure before the change;
- and
- controlling to repeat the inputting, the acquiring of the candidate structure, the calculating of the physical property value, and the adopting-or-rejecting of the candidate structure, until a termination condition is satisfied,
- wherein in the adoption, the chemical structure before the change is replaced by the candidate structure, and
- wherein in the rejection, the chemical structure before the change is not replaced by the candidate structure and the chemical structure before the change is maintained, and
- wherein, as the first adoption process in the adopting-or-rejecting of the candidate structure, in a case where an absolute value of a difference between the physical property value of the candidate structure and the target value of the physical property value is equal to or less than an absolute value of a difference between the physical property value of the chemical structure and the target value of the physical property value, a process of adopting the candidate structure is performed, and
- in a case where the absolute value of the difference between the physical property value of the candidate structure and the target value of the physical property value is more than the absolute value of the difference between the physical property value of the chemical structure and the target value of the physical property value, a process of calculating a first adoption probability from a first function based on the difference between the physical property value of the candidate structure and the target value of the physical property value and adopting the candidate structure with the first adoption probability is performed, and
- wherein, as the second adoption process in the adopting-or-rejecting of the candidate structure,
- a process of calculating an increase or decrease amount in the structural diversity of the structural group is performed,
- in a case where the increase or decrease amount indicates increase in the structural diversity, a process of calculating a second adoption probability from a second function and adopting the candidate structure with the second adoption probability is performed.