Receptor site, definition

What then is the drug designer to do, in order to achieve selectivity, in the face of overall similarity between receptor sites Two knowledge-based approaches have been used, and therefore come within our definition of drug design. Both approaches rely heavily on computational techniques, and on a principle that increased selectivity will parallel increased affinity for the receptor of interest. 

Hibert MF, Hoffmann R, Miller RC, Carr AA. Conformation-activity relationship study of 5-HTj receptor antagonists and a definition of a model for this receptor site. J Med Chem 1990 33(6) 1594-1600. 

Fig. 4.2 Catalyst feature definition applied to a simple molecule, illustrating the inclusion of receptor site-points in the pharmacophore definition.

Meanwhile, as if in expectation of early, definite knowledge of receptors (perhaps even of a ready supply of purified receptors), the old, conjectural diagrams of receptor sites (like Fig. 12.3) are vanishing from the literature (but for a collection of them, see Ehrenpreis, Fleisch and Mittag, 1969). 

Constraint definition Here the steric and/or chemical constraints of the design problem are delineated and supplied to the program in an appropriate form. In many cases these constraints will be derived from the active site (or, more generally, receptor site) derived from homology models, receptor models, - pharmacophore models, CoMFA models, or just a single molecule may also be used. 

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