METHOD FOR ESTIMATING AND TREATING PARTITION COEFFICIENT OF CHEMICAL SUBSTANCE

摘要

PURPOSE:To estimate a partition coefficient of a chemical substance, by comparing a chemical structure of the chemical substance with already registered chemical structures to provide a partition coefficient corresponding to similar chemical structures and calculating the partition coefficient on the basis of the resultant coefficient. CONSTITUTION:At least one chemical structure is extracted from a chemical structure of a chemical substance and compared with already registered fundamental skeletons to determine at least one partition coefficient corresponding to chemical structures similar to that of the above-mentioned chemical substance. The partition coefficient of the chemical substance is then calculated on the basis of the resultant partition coefficient. The afore-mentioned similar chemical structures include those containing the chemical structure as part, those contained as part in the chemical structure of the chemical substance and those containing part of the chemical structure of the chemical substance. If the similar chemical structures are not detected, the chemical structure of the substance is divided into plural atomic groups to add contributions assigned to the respective atomic groups and correction corresponding to the above- mentioned contributions. Thereby the partition coefficient is calculated.