Comparison of Novel Descriptors σ_<s°> and μ^2/α with Topological Indices in Quantitative Structure-Activity Relationships Analyses
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概要
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The shape index ^nκ(n=1,2,3) proposed by Kier, as one of the topological indices, as well as the branching index (B.I.) and molecular connectivity χ, have been used as effective descriptors in quantitative structure-activity relationships (QSAR) analyses. These dthree escriptors are nonenergetic and belong to the category of the entropy of information, but not that of thermodynamics. They are linearly related with S°_<298>(g), rather than σ_<s°>, indicating the contributions of both dispersion and repulsive forces.The results of regression analyses of the binding of substituted phenyl glycosides to concanavalin A using the novel QSAR descriptors σ_<s°> and μ^2/α suggest that they are superior to κ.
- 公益社団法人日本薬学会の論文
- 1988-12-25
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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川木 秀子
Faculty Of Pharmaceutical Sciences Kinki University
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