Ge. Barrantes et al., SCREENING STRUCTURAL-FUNCTIONAL RELATIONSHIPS OF NEUROPHARMACOLOGICALLY ACTIVE ORGANIC-COMPOUNDS AT THE NICOTONIC ACETYLCHOLINE-RECEPTOR, Neuropharmacology, 36(3), 1997, pp. 269-279
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.