The Application of Classical QSAR to Agrochemical Research

The Application of Classical QSAR to Agrochemical Research

Toshio Fujita (Kyoto University, Kyoto, Japan)
DOI: 10.4018/IJQSPR.2017010101

Abstract

Since the first paper for the QSAR procedure was published in 1962, a number of agrochemical QSAR studies have been accumulated. Among them, some studies were to construct models to design new compounds of the improved activity profiles. Others were to search for a clue for molecular mechanisms of action and/or physicochemical backgrounds for some “compulsory or favorable” substructures and substituents within the compound series. In this article, some examples of studies from these two categories are reviewed.
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1. Introduction

As a general approach to examining relationships between structure and biological activity, the classical QSAR (quantitative structure-activity relationship) procedure was published some 55 years ago by Corwin Hansch and his coworkers including the present author (Hansch et al., 1963; Hansch & Fujita, 1964). The original project at that time was to get an insight into (sub)molecular mechanism of action of the plant growth regulators/herbicides of substituted phenoxyacetic acid series through analyzing substituent effects on their structure-activity relationship (Hansch et al., 1963). Thus, the classical QSAR of the Hansch-type stems from agrochemistry. Since then, a number of the classical QSAR studies have been published not only in agrochemical (Draber & Fujita, 1992; Hansch & Fujita, 1995) but also more in medicinal/pharmaceutical chemistry area (Fujita, 1990; Hansch & Leo, 1995). We could expect two categories of consequences from analyses of the structure-activity relationships for series of bioactive compounds. One is to extract guiding principles and construct models to design and synthesize new compounds the activity profiles of which are improved over those of existing series members. The second is to obtain an insight into the (sub)molecular mechanism of the biological action. In this article, examples of agrochemical QSAR studies from two categories carried out in some Japanese institutions are reviewed.

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