Non-transitory computer-readable recording medium, learning method, inference method, and information processing apparatus

A non-transitory computer-readable recording medium having stored therein an inference program that causes a computer to execute a process comprising:

• acquiring a plurality of target primary structures and a plurality of pieces of target structure information corresponding to the plurality of target primary structures, the plurality of target primary structures being included in a target higher-order structure of a target receptor to be inferred, the target receptor being combined with a target ligand;
• and
• inferring whether the target receptor is appropriate by inputting the plurality of target primary structures and the plurality of pieces of target structure information to a machine learning model subjected to machine learning based on teacher data associating input data including a plurality of primary structures and structure information of the plurality of primary structures with labels, the plurality of primary structures being included in a higher-order structure of a receptor combined with a ligand, the label indicating whether the receptor and the ligand are combinable with each other.

A learning method comprising:

• acquiring teacher data associating input data including a plurality of primary structures and structure information of the plurality of primary structures with labels, the plurality of primary structures being included in a higher-order structure of a receptor combined with a ligand, the label indicating whether the receptor and the ligand are combinable with each other;
• and
• executing machine learning of a machine learning model based on the teacher data, by using a processor.

An inference method comprising:

• acquiring a plurality of target primary structures and a plurality of pieces of target structure information corresponding to the plurality of target primary structures, the plurality of target primary structures being included in a target higher-order structure of a target receptor to be inferred, the target receptor being combined with a target ligand;
• and
• inferring whether the target receptor is appropriate by inputting the plurality of target primary structures and the plurality of pieces of target structure information to a machine learning model subjected to machine learning based on teacher data associating input data including a plurality of primary structures and structure information of the plurality of primary structures with labels, the plurality of primary structures being included in a higher-order structure of a receptor combined with a ligand, the label indicating whether the receptor and the ligand are combinable with each other, by using a processor.