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    • QSAR analyses by using ChemBioOffice - a Review

    • ChemBioOffice has evolved ChemDraw into many kinds of functions
    • Author: Yoshihiro UESAWA , Company: Meiji Pharmaceutical University
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  • 1. A Chemical structure is a chunk of information

    It is considered that a chemical structure abstracted by drawing on two-dimensional surface is a mode of compacted expression for a wide variety of information. Each chemical possesses diverse physicochemical properties and indicates diverse physiological activities. The difference of such multiple of characteristics among chemicals depends on the chemical structures that are able to be described on the 2D surface. That is to say, in-depth interpretation of the chemical structures can be a potent way for the estimation of substance-specific characteristics. Generally, chemicals that share similar chemical structures show similar characteristics. This idea is a basic concept of quantitative structure-property relationship (QSPR) analyses in fields related to physicochemical properties such as material development disciplines; and to quantitative structure-activity relationship (QSAR) analyses in fields related to physiological activities such as drug-development disciplines. At present, my fields of study are the pharmaceutical sciences .....