Modelling of the CCK antagonist activity of benzodiazepines on gastrin receptors

Autor:	Michel Huché, Jean-Jacques Legendre
Rok vydání:	1998
Předmět:	MOPAC Chemistry Stereochemistry Process Chemistry and Technology Nonlinear correlation Antagonist Computer Science Applications Analytical Chemistry Absolute minimum Computational chemistry Neural system Pharmacophore Receptor Spectroscopy Software Gastrin
Zdroj:	Chemometrics and Intelligent Laboratory Systems. 41:43-56
ISSN:	0169-7439
DOI:	10.1016/s0169-7439(98)00033-1
Popis:	The gastrin CCK antagonist activity of 67 benzodiazepines has been studied by molecular modelling. Construction and optimisation by GenMol and MOPAC has allowed us to obtain molecules of absolute minimum energy. Five geometrical parameters and pharmacophores were selected for a processing by neural system. They allow a good prediction of activity of a compound belonging to this series: the correlation coefficients are r =0.970 for the calculation and r =0.926 for the prediction. A second database, limited to 23 compounds, constituted by a sample of the precedent one, allowed us, by selecting four parameters to obtain a satisfactory linear and nonlinear correlation for these compounds. The correlation coefficients obtained by neural system are r =0.990 for the calculation and r =0.981 for the prediction.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d1ec3eeb18dcc4c1a781e2cbf6462500 https://doi.org/10.1016/s0169-7439(98)00033-1 Zobrazit plný text záznamu Full Text from ScienceDirect