NMR spectroscopy in drug design*
Markus Heller1 and Horst Kessler1,2,#
1Institut für Organische Chemie und Biochemie,
Technische Universität München, Lichtenbergstrasse 4, 85747
Garching, Germany; 2Novaspin Biotech GmbH, Mühlfeldweg 46, 85748
Abstract: The process of preclinical drug discovery consists
of two steps: finding of initial hits (binding ligands to a medicinal
relevant target, usually a protein) and lead optimization. Nuclear magnetic
resonance spectroscopy is a powerful tool that can provide valuable
information to every step of drug development. NMR is commonly used
for characterizing the structure and molecular dynamics of target or
ligand molecules. During the structure-based lead optimization, NMR
provides insight into the structural and dynamical properties of the
target-ligand complex. Recently, the use of NMR in the lead finding
process by screening technologies has been shown. For the latter use,
new techniques have also been developed. Those techniques, in combination
with high throughput, have lead to an efficient screening of libraries
composed of small molecules. In this article, the role of NMR during
the discovery of a drug candidate is described.
*Plenary lecture presented at the Hungarian-German-Italian-Polish
Joint Meeting on Medicinal Chemistry, Budapest, Hungary, 2 6 September
2001. Other presentations are published in this issue, pp.
# Corresponding author.
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