The conformational musings of a medicinal chemist

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A personal perspective on the use of molecule conformation in drug design

Structure-based drug design strategies based on X-ray crystallographic data of ligands bound to biological targets or computationally derived pharmacophore models have been introduced over the past 25 years or so. These have now matured and are deeply embedded in the drug discovery process in most pharmaceutical and biotechnology companies where they continue to play a major part in the discovery of new medicines and drug candidates. Newly developed NMR methods can now provide a full description of the conformations in which ligands exist in free solution, crucially allowing those that are dominant to be identified. Integrating experimentally determined conformational information on

active and inactive molecules in drug discovery programmes, alongside the existing techniques, should have a major impact on the success of drug discovery.

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