Molecular modelling and conformational analysis of a GABAB antagonist |
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| Authors: | Bernard Pirard François Durant |
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| Institution: | (1) Laboratoire de Chimie Moléculaire Structurale, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles 61, B-5000 Namur, Belgium |
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| Abstract: | Summary 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. |
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| Keywords: | Pharmacophoric pattern Crystallographic database Molecular dynamics Similarity |
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