Quantitative structure-action analysis QSAR

Woo, Y.T. and Lai, D.Y., Mechanisms of action of chemical carcinogens and their role in structure-activity relationships (SARs) analysis and risk assessment in Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens, Benigni, R., Ed., CRC Press, Boca Raton, FL 2003, pp. 41-80. 

A computational method of the structure prediction of an inhibitor is based on an analysis of the quantitative structure-activity relationship (QSAR) (Ariens, 1989 Martin et al, 1996). In this method, quantities such as volume, hydrophobicity or a number of specific groups are experimentally derived. QSAR for a given TS is a polynomial equation with n terms. Each of these terms corresponds to the number of aforementioned regions of a particular molecule under investigation. In the framework of this approach, it is necessary to define, prior to synthesis and testing, a functional relationship between molecular structure and molecular action. Then the polynomial equation can be used to predict the inhibition constant of molecules that have been not tested experimentally. 

The structural features that determine the pharmacophoric segment of sartans have also been examined by combination of quantitative structure-activity relationship (QSAR) and conformational analysis. The results show that the site of action for sartans as ATI antagonists include amino acids Lysl99, VallOS and His256 located in the mesophase of membrane lipid bilayers [14],... 

From this point onwards, the paths diverge. One pathway, as used in this book so far, is to pursue the scientific study of the cytological, biochemical, and distributive clues that provided the lead in the first place. The other pathway is the statistical correlation of several physical properties of the lead molecule with its biological actions. It must be emphasized that statistics lies remote from experimental science and can, at best, indicate only a probability. However, these statistical methods are much used, particularly in industry, and it is proposed to give a brief account of correlation analysis (quantitative structure-activity relationships, or QSAR) which embodies them. 

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