Method of designing a drug candidate compound, design device, and a synthesis method, a program, and a recording medium

摘要

PROBLEM TO BE SOLVED: To provide a design method for a drug candidate compound, capable of accurately and efficiently designing the drug candidate compound by using a structure-based drug design method, and others.SOLUTION: A design method for a drug candidate compound includes the steps of: designing a structure of the drug candidate compound that conforms to protein, by using a structure-based drug design method; calculating a stable structure of the drug candidate compound; obtaining a root mean squared deviation between the structure of the drug candidate compound designed using the structure-based drug design method and the stable structure of the drug candidate compound; calculating a hydrogen bond number of the drug candidate compound of the stable structure and the protein; and selecting the drug candidate compound by using the root mean squared deviation and the hydrogen bond number as indicators.