In memoriam Professor Corwin Hansch: birth pangs of QSAR before 1961

Fujita, Toshio

doi:10.1007/s10822-011-9450-0

Cited by 11 publications

(5 citation statements)

References 42 publications

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“…As stated above, classical QSAR (Fujita 2011 ) and multi-dimensional QSARs (Vedani and Dobler 2002 ) are employed for drug discovery. QSAR is a linear free energy relationship (LFER) approach, because the descriptors are derived from rates or equilibrium constants (Fujita 1990 ) .…”

Section: Qsarsmentioning

confidence: 99%

Advanced Screening to Identify Novel Pesticides

Nakagawa

Harada

2012

Advanced Technologies for Managing Insect Pests

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Section: Qsarsmentioning

confidence: 99%

Advanced Screening to Identify Novel Pesticides

Nakagawa

Harada

2012

Advanced Technologies for Managing Insect Pests

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“…1,2) More than half a century has passed since their discovery of a general approach to the formulation of QSAR. Since its conception, this approach has provided a new perspective for chemical-biological interactions as well as a number of successes in drug discovery.…”

Section: Introductionmentioning

confidence: 99%

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

Hitaoka

Chuman

2013

J. Pestic. Sci.

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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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“…1 It grew out of their 10-plus years of mutual interest in the structure-activity relationships (SARs) of the plant-growth regulators. 2,3 Frustrated by the inability of the Hammett equation to explain the SAR, Hansch turned to octanol-water partition coefficients. 4 When these also did not explain the SAR, Fujita suggested that both properties must be considered, following the precedent of Taft, who had demonstrated the combined electronic and steric effects on the rate of hydrolysis of esters.…”

Section: Introductionmentioning

confidence: 99%

“…In July 1961, approximately 50 years ago, Corwin Hansch and Toshio Fujita formulated the first QSAR equation 1. It grew out of their 10‐plus years of mutual interest in the structure–activity relationships (SARs) of the plant‐growth regulators 2,3. Frustrated by the inability of the Hammett equation to explain the SAR, Hansch turned to octanol–water partition coefficients 4.…”

Section: Introductionmentioning

confidence: 99%

Hansch analysis 50 years on

Martin¹

2012

WIREs Comput Mol Sci

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The invention of quantitative structure-activity relationships (QSAR) launched the use of computers to understand the multiple factors that contribute to the relationship between the chemical and biological properties of molecules. The original Hansch-Fujita QSAR continues to be performed to this day, fifty years since its inception. In addition, it has inspired vigorous research that has inspired many related methods: for example, methods that use descriptors such as substructures or three-dimensional features or methods that are based on mathematical models such as partial least squares or recursive partitioning. The influence of QSAR is felt in the recognition of the value of predictions from such models by regulatory agencies and by the widespread use of octanol-water log P in agricultural, environmental, and medicinal chemistry.

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In memoriam Professor Corwin Hansch: birth pangs of QSAR before 1961

Cited by 11 publications

References 42 publications

Advanced Screening to Identify Novel Pesticides

Advanced Screening to Identify Novel Pesticides

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

Hansch analysis 50 years on

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