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Molecular modelling and conformational analysis of a GABAB antagonist
1Laboratoire de Chimie Moléculaire Structurale, Facultés, Universitaires Notre-Dame de la Paix, Namur, Belgium.
Journal of Computer-Aided Molecular Design
|February 1, 1996
Abstract:
Crystallographic database studies and molecular dynamics simulations in different media have enabled us to sample the conformational space of a GABAB antagonist. As a result, we have defined a pharmacophoric pattern for GABAB antagonists. This study has led us to compare the conformational preferences deduced from database studies and molecular dynamics simulations. The influence of the medium on the conformations has also been investigated.