METHOD FOR QUANTITATIVELY PREDICTING PHYSIOLOGICAL ACTIVITY OF COMPOUND

摘要

PROBLEM TO BE SOLVED: To provide a method for quantitatively predicting and estimating physical properties and physiological activity of a compound unregistered in a database as a measured value and an estimate value from a compound database system of registering a structure and a general formula structure of an existing compound.

SOLUTION: This method quantitatively predicts the physiological activity from the database of registering the structure and the general formula structure of the compound. The quantitatively predicting method of the physiological activity of the compound is characterized by comprising a step of imparting a partial structure index used for a retrieval system to the compound of measuring the physiological activity, a step of forming a numerically expressing descriptor by totalizing the partial structure index with every structure characteristic component, a step of analyzing a quantitative structure activity correlation of the compound of measuring the physiological activity by using the descriptor, and a step of assembling a retrieval expression for providing a retrieval result of quantitatively predicting the physiological activity from a contributing result of the descriptor to the physiological activity determined by an analysis of the quantitative structure activity correlation.

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