NMR screening techniques in drug discovery and drug design

Stockman, Brian J.; Dalvit, Claudio

doi:10.1016/s0079-6565(02)00049-3

Cited by 224 publications

(242 citation statements)

References 134 publications

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“…As already mentioned, there have been many NMR sequences developed in the last two decades that can provide useful information on the interactions between biological targets and small molecules which can be used to screen for potential binders [22][23][24][25][26][27][28]. These can be divided into two main groups: ligand-based and receptor-based techniques.…”

Section: Introductionmentioning

confidence: 99%

“…The high sensitivity of ligand parameters to binding have enabled a number of valuable techniques to be developed to better understand the binding process at a molecular level and to identify new bioactive compounds [22][23][24][25][26][27][28]. Upon binding of a small molecule ligand to its target macromolecule, the chemical shifts of both the ligand and the target resonances are perturbed.…”

Section: Introductionmentioning

confidence: 99%

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NMR Spectroscopy for Studying Interactions of Bioactive Molecules

Novak¹,

Jednačak²

2012

Physico-Chemical Methods in Drug Discovery and Development

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

NMR Spectroscopy for Studying Interactions of Bioactive Molecules

Novak¹,

Jednačak²

2012

Physico-Chemical Methods in Drug Discovery and Development

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“…NMR screening of compound libraries is now one of the established methods for inhibitor design and drug lead generation in pharmaceutical research [310][311][312]. NMR is in the unique position to identify weakly binding ligands and to provide structural details that may aid in rational design of potent drug leads based on the initial hits.…”

Section: Ligand Screening By Nmrmentioning

confidence: 99%

Modern High Resolution NMR for the Study of Structure, Dynamics and Interactions of Biological Macromolecules

Stangler¹,

Hartmann²,

Willbold³

et al. 2006

Zeitschrift für Physikalische Chemie

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Solution NMR / Structure / Dynamics / InteractionsHigh resolution liquid state nuclear magnetic resonance spectroscopy (NMR) is a powerful technique for in vitro studies of structure and dynamics of soluble biological macromolecules under physiological conditions. The unique combination of atomically resolved structural data with both local and global dynamic features covering the entire range of time scales from picoseconds to seconds makes NMR the method of choice in a very diverse and rapidly growing array of biochemical, biomedical, and pharmaceutical applications. After briefly introducing the basic principles of liquid state NMR we review recent methodological and instrumental advances in the field of biologically focused high resolution NMR. The main emphasis of the second part is on molecular interactions. Such interactions are fundamental for the function of proteins in living systems, e.g. for signal transduction, enzymatic catalysis, and immune defense. The tremendous opportunities of high resolution NMR in the identification and detailed characterization of the sites and modes of molecular interactions will be demonstrated.

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“…This ability has made NMR spectroscopy an excellent tool for studying the interaction of biological macromolecules with binding partners, ranging from other macromolecules to small ligands and medically important drugs. [6][7][8][9][10][11][12][13] Recently, we and others have started to combine these two advantages of NMR spectroscopy to obtain information about the conformation and dynamics of biological macromolecules inside living cells. [14][15][16][17][18][19][20] Applications "In-cell NMR" experiments do not aim at determining structures directly in the cellular environment, but use the sensitivity of the chemical shift towards changes in the environment to obtain information about the state of a macromolecule in its natural surrounding.…”

Section: Introductionmentioning

confidence: 99%