On the Estimation of the Quantitative Structure-Activity Relationships Descriptor σ_<s°> for Aliphatic Compound
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概要
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Procedures for the estimation of the novel quantitative structure-activity relationships (QSAR) descriptors σ_<s°>, representing the contributions from both dispersion and repulsion interactions, have been presented for the substituted methane series. After correcting part of the symmerty, the rotation isomeer or racemate, observed values σ_<s°>(obs) for CH_2R_AR_B, CHR_AR_BR_C, and CR_AR_BR_CR_D can be given by the general equation σ_<s°>(obs)=aΣσ_<s°>(mono)+b, where σ_<s°>(mono) means the descriptor of the MeR series. The values estimated by this equation agreed with those of the observed ones, and several examples of the large molecule are submitted for the determination of the optimum value.Furthermore, the hydrophobic substituent constants π of typical α-amino acids are revealed to be expressed by the linear combination of the descriptor σ_<s°> based on the gas phase and indicator variable, implying the averaged number of hydration.
- 公益社団法人日本薬学会の論文
- 1992-03-25
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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Takagi T
Faculty Of Pharmaceutical Sciences Setsunan 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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高木 達也
大阪大 大学院
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