M. Huche et Jj. Legendre, MODELING OF THE CCK ANTAGONIST ACTIVITY OF BENZODIAZEPINES ON PANCREATIC RECEPTORS, Quantitative structure-activity relationships, 16(6), 1997, pp. 435-446
The pancreatic CCK antagonist activity of 73 benzodiazepines was studi
ed by molecular modelling. Construction and optimisation by GenMol and
MOPAC allowed us to obtain molecules of absolute minimum energy. Seve
n geometrical parameters and pharmacophores were selected for a proces
sing by neuronal system. They allow a good prediction of activity of a
compound belonging to this series: the correlation coefficients are 0
.971 for the calculation and 0.952 for the prediction. A second databa
se, limited to 23 compounds, constituted by a sample of the former one
, allowed us, by selecting four parameters to obtain a satisfactory li
near and not-linear correlation for these compounds. The correlation c
oefficients obtained by neuronal system are 0.977 for the calculation
and 0.967 for the prediction.