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FEATURE VALUE CALCULATION METHOD, FEATURE VALUE CALCULATION PROGRAM, FEATURE VALUE CALCULATION DEVICE, SCREENING METHOD, SCREENING PROGRAM, AND COMPOUND CREATION METHOD
FEATURE VALUE CALCULATION METHOD, FEATURE VALUE CALCULATION PROGRAM, FEATURE VALUE CALCULATION DEVICE, SCREENING METHOD, SCREENING PROGRAM, AND COMPOUND CREATION METHOD
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机译：特征值计算方法，特征值计算程序，特征值计算设备，筛选方法，筛选程序和复合创建方法
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摘要
One purpose of this invention is to provide a method, program, and device that make it possible to calculate a feature value that accurately represents the chemical properties of a structure of interest. Another purpose of this invention is to provide a method and program that make it possible to efficiently screen for a drug candidate compound using a feature value. Another purpose of this invention is to provide a method that makes it possible to efficiently create the three-dimensional structure of a drug candidate compound using a feature value. Similarity between the degrees of probe accumulation of structures of interest indicates similarity between the chemical properties of the structures of interest; that is, structures of interest having similar feature values calculated according to a first embodiment have similar chemical properties. Therefore, the first embodiment makes it possible to calculate a feature value that accurately represents the chemical properties of a structure of interest.
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