Structure-activity relationships pharmaceutical industry applications

The structure/activity relationship (SAR) tools employed in odor research are essentially the same standard tools used in all applications, and the models developed fall into the categories of substrate and receptor models. The pharmaceutical industry is the leader in SAR techniques, and the fragrance industry tends to follow its lead. Early models were substrate based, but the discovery of the genes that code for the olfactory receptor proteins has also allowed receptor models to be constructed. 

These successes did not go unnoticed by industry. Several pharmaceutical companies (1963-1964) became interested in applications of it-electron theory to biochemistry. While it was admittedly premature, it was felt that quantum chemistry was both the wave of the future and the very matrix for rational drug design. Hiickel energies of cephalosporins could be correlated with their biological activities.While companies were applying some mathematical methods of correlation techniques in quantitative structure-activity relationships (QSAR), it was chiefly the Hiickel theory and various forms of semiempirical quantum mechanics that was using a large share of computer time on the IBM 7094 mainframe in 1966. 

Today, if you look through a copy of a journal referring to biologically/phar-macologically active compounds in the broadest sense, one will have diiSculty in finding an article not referring to structure-activity relationships. The correlations between molecular structure and (biological) activity are one of the most fundamental principles of modern medicinal and pharmaceutical chemistry and as such represent the basis for their industrial applicability. 

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