Screening Structural-Functional Relationships of Neuropharmacologically Active Organic Compounds at the Nicotonic Acetylcholine Receptor

Abstract The mechanisms of action and pharmacological effects on the nicotinic cholinoceptor of a large database of organic compounds were analyzed using a new computational procedure. This procedure is a screening method based on comparison of the molecular structures (shape and charge) of the putative active organic compounds. The resulting predictions can be used as an exploratory tool in the design of experiments aimed at testing the effects of several compounds on a target macromolecule. Unlike a conventional database search for structural similarities, the present method is able to circumscribe objectively the results to the most statistically significant molecules. © 1997 Elsevier Science Ltd. All rights reserved.