INTERACTION PREDICTION DEVICE, INTERACTION PREDICTION METHOD, AND COMPUTER PROGRAM PRODUCT

摘要

The present invention acquires compound structure data and candidate protein structure data on a candidate protein serving as a candidate for interaction with the compound. The present invention calculates a binding strength between the candidate protein and the compound using a docking simulation method, determines a predicted binding strength corresponding to the binding strength predicted by making a comprehensive evaluation of the binding strength, and determines a predicted protein corresponding to the candidate protein predicted to interact with the compound. The present invention calculates an interaction strength using a binding strength simulation method and determines a predicted interaction strength corresponding to the interaction strength predicted by making the comprehensive evaluation of the interaction strength.

主权项

1: An interaction prediction device comprising:
a storage unit and a control unit, wherein the storage unit includes:
a compound structure data storage unit that stores compound structure data on a structure of a compound; anda protein structure data storage unit that stores protein structure data on a structure of a protein, and the control unit includes:
a compound structure data acquiring unit that acquires the compound structure data on the compound from the compound structure data storage unit or predicts and acquires the compound structure data not stored in the compound structure data storage unit using a structure prediction method;a protein structure data acquiring unit that acquires candidate protein structure data corresponding to the protein structure data on a candidate protein serving as the protein to be a candidate for interaction with the compound from the protein structure data storage unit or predicts and acquires the candidate protein structure data not stored in the protein structure data storage unit using the structure prediction method;a predicted protein determining unit that calculates a plurality of binding strengths between the candidate protein and the compound using plurality of docking simulation methods based on the compound structure data acquired by the compound structure data acquiring unit and the candidate protein structure data acquired by the protein structure data acquiring unit, determines any one of the binding strengths or a combination of the binding strengths as a predicted binding strength corresponding to an eventually predicted binding strength by making a comprehensive evaluation of the binding strengths using any one or both of a learning method and a meta-estimation method, and determines a predicted protein corresponding to the candidate protein predicted to interact with the compound; andan interaction strength determining unit that calculates the binding strengths using a plurality of binding strength simulation methods based on the compound structure data acquired by the compound structure data acquiring unit and the protein structure data on the predicted protein determined by the predicted protein determining unit and determines a predicted interaction strength corresponding to the interaction strength indicating how much the compound based on the compound structure data interacts with the predicted protein with another competitively acting compound provided, the predicted interaction strength being eventually predicted by making the comprehensive evaluation of the binding strengths using any one or both of the learning method and the meta-estimation method.