On Applications of QSARs in Food and Agricultural Sciences: History and Critical Review of Recent Developments

During the past decade, a large number of reports described the roles of in silico approaches in the development of new molecules in the field of pharmaceuticals, agrochemicals, food science, materials science, environmental science, etc. In silico techniques like quantitative structure-activity relationships (QSAR), pharmacophore, docking and virtual screenings are playing crucial roles for the design of “better” molecules that may later be synthesized and assayed. This chapter presents the currently available information on diverse groups of molecules with applications in agriculture and food science that have been subjected to in silico studies. A hefty numbers of successful applications of QSARs in the development of agrochemicals, food products and food supplements are thoroughly discussed. The QSAR studies summarized here would help readers to understand the proper mechanism for the activity of miscellaneous agrochemicals and food products as well as the interaction between the free radicals and antioxidant molecules. This chapter justifies the need to develop additional QSAR models in combination with other in silico approaches for the design of better agrochemicals, food and food supplements, especially antioxidants and flavoring agents, in order to explore the largely unexplored field of plant sources in addition to synthetic molecules as well as to reduce time and cost involvement in such exercises. Further, we have enlisted most of the available agrochemical, food and flavor databases for convenience of researchers working in the area along with an extensive list of software tools.