Modelling of the CCK Antagonist Activity of Benzodiazepines on Pancreatic Receptors
Michel Huché, Jean‐Jacques Legendre · Quantitative Structure-Activity Relationships · 1997
Abstract The pancreatic CCK antagonist activity of 73 benzodiazepines was studied by molecular modelling. Construction and optimisation by GenMol and MOPAC allowed us to obtain molecules of absolute minimum energy. Seven geometrical parameters and pharmacophores were selected for a processing 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 database, limited to 23 compounds, constituted by a sample of the former one, allowed us, by selecting four parameters to obtain a satisfactory linear and not‐linear correlation for these compounds. The correlation coefficients obtained by neuronal system are 0.977 for the calculation and 0.967 for the prediction.