Method for predicting biological activity of compound

Abstract

To provide a method for predicting the biological activity of a compound, and to provide a method for predicting ATP productivity of a skeletal muscle cell by a flavonol compound.SOLUTION: A method for predicting biological activity of a compound includes: (a) a step of virtually replacing an atomic group in a molecule of the compound with another atomic group including a Lewis acid to calculate a value of global Lewis acidity; and (b) a step of quantitatively calculating the biological activity by using the value calculated in the step (a) as a descriptor on the basis of quantitative structure active correlation. A method for predicting the ATP productivity of a skeletal muscle cell by a flavonol compound includes: (A) a step of virtually replacing an atomic group in a molecule of the flavonol compound with another atomic group including boron to calculate a value of ammonia affinity; and (B) a step of determining a value of the ATP productivity of the skeletal muscle cell by the flavonol compound by using the value calculated in the step (A) as a descriptor on the basis of quantitative structure active correlation.SELECTED DRAWING: Figure 1

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