M. Huche et Jj. Legendre, MODELING OF THE CCK ANTAGONIST ACTIVITY OF BENZODIAZEPINES ON GASTRINRECEPTORS, Chemometrics and intelligent laboratory systems, 41(1), 1998, pp. 43-56
The gastrin CCK antagonist activity of 67 benzodiazepines has been stu
died by molecular modelling, Construction and optimisation by GenMol a
nd MOPAC has allowed us to obtain molecules of absolute minimum energy
. Five geometrical parameters and pharmacophores were selected for a p
rocessing by neural system. They allow a good prediction of activity o
f a compound belonging to this series: the correlation coefficients ar
e r = 0.970 for the calculation and r = 0.926 for the prediction. A se
cond database, limited to 23 compounds, constituted by a sample of the
precedent one, allowed us, by selecting four parameters to obtain a s
atisfactory Linear and nonlinear correlation for these compounds. The
correlation coefficients obtained by neural system are r = 0.990 for t
he calculation and r = 0.981 for the prediction. (C) 1998 Elsevier Sci
ence B.V, All rights reserved.