SCREENING STRUCTURAL-FUNCTIONAL RELATIONSHIPS OF NEUROPHARMACOLOGICALLY ACTIVE ORGANIC-COMPOUNDS AT THE NICOTONIC ACETYLCHOLINE-RECEPTOR

The mechanisms of action and pharmacological effects on the nicotinic cholinoceptor of a large database of organic compounds were analyzed u sing a new computational procedure. This procedure is a screening meth od based on comparison of the molecular structures (shape and charge) of the putative active organic compounds. The resulting predictions ca n be used as an exploratory tool in the design of experiments aimed at testing the effects of several compounds on a target macromolecule. U nlike a conventional database search for structural similarities, the present method is able to circumscribe objectively the results to the most statistically significant molecules. (C) 1997 Elsevier Science Lt d.