Quantitative structure-activity relationships selective drug design

Quantitative structure-activity relationships are primarily used for drug design. The underlying principle is that the shape and noncovalent interactions are the main contributors to the selectivity of the binding of substrates to an active center. Therefore, it must be possible to correlate structural properties of substrates with their activity. The assumptions on which QSAR methods are generally based are that all substrates bind to the same site, that structurally related compounds bind with a similar orientation and that dynamic effects can be ignored. 

C. D. Selassie, Z. Fang, R. Li, C. Hansch, G. Debnath, T. E. Klein, R. Langridge, and B. T. Kaufman. On the structure selectivity problem in drug design. A comperative study of benzylpyrimidine inhibition of vertebrate and bacterial dihydrofolate reductase via molecular graphics and quantitative structure-activity relationships. Journal of Medicinal Chemistry, 32 1895-1905, 1989. 

Balaban, A. T. and Basak, S. C. (2000) Trends and possibilities for future developments of topological indices. Abstr. Pap. Am. Chem. Soc. 220th, COMP-048. Sutter, J. M. and Jurs, P. C. (1995) Selection of molecular descriptors for quantitative structure-activity relationships. Data//anrfZ. Sci. Technol. 15, 111-132. Winkler, D. A. and Burden, F. R. (2000) Robust QSAR models from novel descriptors and Bayesian regularized neural networks. Mol. Simul. 24,243-258. Maddalena, D. J. (1998) Applications of soft computing in drug design. Expert Opin. Ther. Pat. 8, 249-258. 

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