On the Novel Quantitative Structure-Activity Relationships (QSAR)Descriptors σ_<s°> and μ^2/α Deduced from the Modified Lennard-Jones 12,6 Potentials
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概要
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From the evaluation of the force constant derived from the modified Lennard-Jones 12,6 potential, the substituent entropy constant σ_<s°> has been deduced and revealed to be an effective descriptor representing both attractive (in other words, dispersion) and repulsive forces. Furthermore, for polar molecules, an additional descriptor μ^2/α was proved to be a reasonable one representing both induction and orientation forces. These two kinds of quantitative structure-activity relationships (QSAR) descriptors are applied to many substituted methane and benzene derivatives and shown to be usuful.
- 公益社団法人日本薬学会の論文
- 1988-10-25
著者
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佐々木 喜男
Faculty of Pharmaceutical Sciences, Osaka University
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佐々木 喜男
Faculty Of Pharmaceutical Sciences Osaka University
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高木 達也
Faculty of Pharmaceutical Sciences, Osaka University
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高木 達也
Genome Information Research Center Osaka University
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川木 秀子
Japan and Faculty of Pharmacy, Kinki University
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川木 秀子
Faculty Of Pharmaceutical Sciences Kinki University
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