Receptor characterization drug design

Despite the problems that remain, it is clear that with the tremendous increase in number of receptor sites that are being characterized by X-ray, the computational approach to de novo ligand and eventually drug design will assume great importance in the years ahead. 

There are a number of reasons to try to characterize dopamine receptor in addition to the fact that it is fashionable. Two of the major reasons well described by Goldberg and Kohli are (1) the importance of dopamine receptors subtypes responsible for physiological and pharmacological actions and (2) the utilization of the concept of selective dopamine receptors in the design and characterization of new drugs for cardiovascular and renal therapies. 

Molecules of similar biochemical activity often show common 3D shape features. Consequently, the characterization of the shapes of formal molecular bodies and the recognition, description, and, ultimately, the numerical evaluation of similarity among molecules are of major importance in modern pharmaceutical research, as well as in pesticide and herbicide chemistry. The analysis of molecular shape is an important component of research aimed at the elucidation of drug-receptor interactions and in studies of quantitative structure-activity relationships in contemporary drug design. 

The choice of CADD methods that may be applied to drug design depends highly on the availability of the receptor information. If the receptor structure has been characterized by either high-resolution x-ray crystallography or NMR... 

G. R. Marshall, in Drug Design Fact or Fantasy , G. Jolles and K. R. H. Wooldridge, Eds., Academic Press, London, 1984, pp. 35—46. Computational Chemistry and Receptor Characterization. 

Importantly, the choice of CADD methods which may be applicable directly to drug design exclusively depends upon the availability of actual viable receptor information(s). In fact, the structure-based drug design proves to be of great help provided the ensuing receptor structure has been carefully and meticulously characterized by either high-resolution NMR-spectroscopy or X-ray... 

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