Estimation of the Quantitative Structure-Activity Relationship Descriptor σ_<S°> for Di- and Tri-Substituted Benzene Derivatives
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概要
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The quantitative structure-activity relationship descriptor σ_<S°>, representing the contributions from dispersion and repulsion interactions can be expressed as follows : (1) for disubstituted benzene derivatives, σ_<S°>(1,2)=0.831Σσ_<S°>(mono)-0.004,σ_<S°>(1,3)=0.855Σσ_<S°>(mono)-0.007,and σ_<S°>(1,4)=0.874Σσ_<S°>(mono)-0.018; (2) for trisubstituted benzene derivatives, σ_<S°>(1,3,5)=0.752 Σσ_<S°>(mono)-0.017,σ_<S°>(1,2,4)=0.715Σσ_<S°>(mono)+0.006,and σ_<S°>(1,2,3)=0.723×Σσ_<S°>(mono)-0.006.These are revealed to be successful for the estimation of the descriptors σ_<S°> for optional di- and tri-substitued benzene derivatives, and meet the needs of the practical quatitative structure-activity relationships.
- 公益社団法人日本薬学会の論文
- 1990-09-25
著者
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川木 秀子
Faculty of Pharmaceutical Sciences, Kinki University
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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
Faculty Of Pharmaceutical Sciences Kinki University
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