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

Seiji Hitaoka; Hiroshi Chuman

doi:10.1584/jpestics.D12-082

This article has now been updated. Please use the final version.

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

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Keywords: 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

JOURNAL FREE ACCESS Advance online publication

Article ID: D12-082

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

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

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Abstract

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.

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