NMR screening in drug discovery Jonathan M Moore NMR methods in drug discovery have traditionally been used drugs. Many pharmaceutical industry research groups have to obtain structural information for drug targets or embarked on drug discovery programs using NMR screen-

NMR of drugs and ligands bound to receptors Anthony Watts NMR methods are now able to give detailed structural, dynamic of these still not identified or classed into families [4\]. and electronic information about drugs and ligands while

PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY ELSEVIER Progress in Nuclear Magnetic Resonance Spectroscopy 38(2001)83-114 www.elsevier.nl/locate/pnmrs NMR studies of protein -DNA interactions N. Jamin“,F.Ton

TSINGHUA SCIENCE AND TECHNOLOGY ssN100702142325pp43-445 Volume 5, Number 4, December 2000 Interaction of Divalent Metal lons with the Adenosine Triphosphate Measured using nuclear magnetic resonance

PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY ELSEVIER Progress in Nuclear Magnetic Resonance Spectroscopy 38 (2001) 325-360 www.elsevier.nl/locate/pnmrs NMR quantum computation J.A. Jonesa,b,* \Oxford Centre for Molecular Sciences. New Chemistry Laboratory South Parks Road, Oxford OXI 3QT. UK

NMR supplement Hendrickson, W-A& Wuthrich, K Macromolecular 16. Leahy, D.J., Aukhil, I.& Erickson, H.P. 2.0 Cell 84 A K.D. thanks the Wellcome Trust and The queens 2D0i9 Riddiough. G. Nature Struct. Biol 18. sakaning. AK Kean. cel l8r.597-605i(eRw& by the Wellcome Trust. The authors acknowledge

NMR supplement Kinetic studies of protein folding using NMR spectroscopy Christopher M. Dobson and Peter J Hore Recent progress has advanced our abilities to use NMR spectroscopy to follow- in real time -the structural and dynamic changes taking place during protein folding

6 The noe effect c Gerd Gemmecker, 1999 Nuclear OVERHAUSER Effect(NOE): resonance line intensity changes caused by dipolare cross- relaxation from neighbouring spins with perturbed energy level populations To understand the nature of the NOE, we have to look at a two-spin system I' and

5 Heteronuclear Correlation Spectroscopy H.C-COSY We will generally discuss heteronuclear correlation spectroscopy for x =C(in natura abundance!), since this is by far the most widely used application. However, all this can also be applied to other heteronuclear spins, like 3P, 5N, 1%F,etc In the heteronuclear case, there are some important differences that allow to

4 DQF-COSY, Relayed-COSY, TOCSY Gerd Gemmecker 1999 Double-quantum filtered cOSY The phase problem of normal COsY can be circumvented by the dQF-COSY, using the MQc term generated by the second 90 pulse Ilz cos( @2t1) cos( t1) polarization