Revisiting the Hansch–Fujita approach and development of a fundamental QSAR

Seiji Hitaoka; Hiroshi Chuman

doi:10.1584/jpestics.D12-082

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Revisiting the Hansch–Fujita approach and development of a fundamental QSAR

著者情報

キーワード: ab initio molecular orbital calculation, Hansch–Fujita analysis, ligand–protein interaction, linear expression by representative energy terms (LERE), quantitative structure–activity relationship (QSAR), solvation energy calculation

ジャーナルフリー早期公開

論文ID: D12-082

DOI https://doi.org/10.1584/jpestics.D12-082

この記事には本公開記事があります。

The final version of this article is now available: Vol. 38 (2013), No. 2

詳細

抄録

This review paper is based on the lecture presented in Kyoto on August 25th, 2012, by one of the authors (HC) in the Memorial Symposium for the 50th Anniversary of the Hansch–Fujita Approach; however, several parts have been added. The current paper contains (I) a formulation of an extended one of the well-known Hansch–Fujita QSAR analysis, but a new promising one (called linear expression by representative energy terms (LERE)-QSAR), which can consider ligand–protein interactions explicitly by using modern molecular calculations on a whole ligand–protein complex, and (II) applications of the LERE-QSAR analysis to several cases.

責任著者(Corresponding author)

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