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1
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0347761359
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NMR spectroscopy tools for structure-aided drug design
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This is a good review of methods and techniques currently in use in NMR for drug discovery.
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Homans S.W. NMR spectroscopy tools for structure-aided drug design. Angew Chem Int Ed Engl. 43:2004;290-300 This is a good review of methods and techniques currently in use in NMR for drug discovery.
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Angew Chem Int Ed Engl
, vol.43
, pp. 290-300
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Homans, S.W.1
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2
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0037463033
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NMR spectroscopy techniques for screening and identifying ligand binding to protein receptors
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Meyer B., Peters T. NMR spectroscopy techniques for screening and identifying ligand binding to protein receptors. Angew Chem Int Ed Engl. 42:2003;864-890
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(2003)
Angew Chem Int Ed Engl
, vol.42
, pp. 864-890
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Meyer, B.1
Peters, T.2
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3
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1542475806
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NMR-based methods and strategies for drug discovery
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Salvatella X., Giralt E. NMR-based methods and strategies for drug discovery. Chem Soc Rev. 32:2003;365-372
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Chem Soc Rev
, vol.32
, pp. 365-372
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Salvatella, X.1
Giralt, E.2
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6
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0029836953
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Discovering high-affinity ligands for proteins: SAR by NMR
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Shuker S.B., Hajduk P.J., Meadows R.P., Fesik S.W. Discovering high-affinity ligands for proteins: SAR by NMR. Science. 274:1996;1531-1534
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Science
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, pp. 1531-1534
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Shuker, S.B.1
Hajduk, P.J.2
Meadows, R.P.3
Fesik, S.W.4
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7
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0033213957
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The SHAPES strategy: An NMR-based approach for lead generation in drug discovery
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Fejzo J., Lepre C.A., Peng J.W., Bemis G.W., Ajay, Murcko M.A., Moore J.M. The SHAPES strategy: an NMR-based approach for lead generation in drug discovery. Chem Biol. 6:1999;755-769
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Chem Biol
, vol.6
, pp. 755-769
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Fejzo, J.1
Lepre, C.A.2
Peng, J.W.3
Bemis, G.W.4
Ajay5
Murcko, M.A.6
Moore, J.M.7
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9
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0348041598
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Exploring the active site of human factor Xa protein by NMR screening of small molecule probes
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Fielding L., Fletcher D., Rutherford S., Kaur J., Mestres J. Exploring the active site of human factor Xa protein by NMR screening of small molecule probes. Org Biomol Chem. 1:2003;4235-4241
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Org Biomol Chem
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, pp. 4235-4241
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Fielding, L.1
Fletcher, D.2
Rutherford, S.3
Kaur, J.4
Mestres, J.5
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10
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10744222300
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RAMPED-UP NMR: Multiplexed NMR-based screening for drug discovery
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An example of how to accelerate drug discovery by pooling compounds and targets.
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Zartler E.R., Hanson J., Jones B.E., Kline A.D., Martin G., Mo H., Shapiro M.J., Wang R., Wu H., Yan J. RAMPED-UP NMR: multiplexed NMR-based screening for drug discovery. J Am Chem Soc. 125:2003;10941-10946 An example of how to accelerate drug discovery by pooling compounds and targets.
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J Am Chem Soc
, vol.125
, pp. 10941-10946
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Zartler, E.R.1
Hanson, J.2
Jones, B.E.3
Kline, A.D.4
Martin, G.5
Mo, H.6
Shapiro, M.J.7
Wang, R.8
Wu, H.9
Yan, J.10
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11
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2142690682
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Leveraging structural approaches: Applications of NMR-based screening and X-ray crystallography for inhibitor design
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Moore J., Abdul-Manan N., Fejzo J., Jacobs M., Lepre C., Peng J., Xie X. Leveraging structural approaches: applications of NMR-based screening and X-ray crystallography for inhibitor design. J Synchrotron Radiat. 11:2004;97-100
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(2004)
J Synchrotron Radiat
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, pp. 97-100
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Moore, J.1
Abdul-Manan, N.2
Fejzo, J.3
Jacobs, M.4
Lepre, C.5
Peng, J.6
Xie, X.7
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12
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0346962971
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Structural interaction fingerprint (SIFt): A novel method for analyzing three-dimensional protein-ligand binding interactions
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Deng Z., Chuaqui C., Singh J. Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions. J Med Chem. 47:2004;337-344
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(2004)
J Med Chem
, vol.47
, pp. 337-344
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Deng, Z.1
Chuaqui, C.2
Singh, J.3
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13
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0037433548
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Use of selective Trp side chain labeling to characterize protein-protein and protein-ligand interactions by NMR spectroscopy
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Rodriguez-Mias R.A., Pellecchia M. Use of selective Trp side chain labeling to characterize protein-protein and protein-ligand interactions by NMR spectroscopy. J Am Chem Soc. 125:2003;2892-2893
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J Am Chem Soc
, vol.125
, pp. 2892-2893
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Rodriguez-Mias, R.A.1
Pellecchia, M.2
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14
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0042307439
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19F-labeled Trp side chains for NMR-spectroscopy-based ligand-protein interaction studies
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19F -labeled Trp side chains for NMR-spectroscopy-based ligand-protein interaction studies ChemBioChem. 4:2003;649-650
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(2003)
ChemBioChem
, vol.4
, pp. 649-650
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Leone, M.1
Rodriguez-Mias, R.A.2
Pellecchia, M.3
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15
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0344012137
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A general NMR method for rapid, efficient, and reliable biochemical screening
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Dalvit C., Ardini E., Flocco M., Fogliatto G.P., Mongelli N., Veronesi M. A general NMR method for rapid, efficient, and reliable biochemical screening. J Am Chem Soc. 125:2003;14620-14625
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(2003)
J Am Chem Soc
, vol.125
, pp. 14620-14625
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Dalvit, C.1
Ardini, E.2
Flocco, M.3
Fogliatto, G.P.4
Mongelli, N.5
Veronesi, M.6
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16
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0037261295
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Second-site NMR screening and linker design
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Jahnke W., Florsheimer A., Blommers M.J., Paris C.G., Heim J., Nalin C.M., Perez L.B. Second-site NMR screening and linker design. Curr Top Med Chem. 3:2003;69-80
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(2003)
Curr Top Med Chem
, vol.3
, pp. 69-80
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Jahnke, W.1
Florsheimer, A.2
Blommers, M.J.3
Paris, C.G.4
Heim, J.5
Nalin, C.M.6
Perez, L.B.7
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17
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0037137618
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NMR-based modification of matrix metalloproteinase inhibitors with improved bioavailability
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Hajduk P.J., Shuker S.B., Nettesheim D.G., Craig R., Augeri D.J., Betebenner D., Albert D.H., Guo Y., Meadows R.P., Xu L., et al. NMR-based modification of matrix metalloproteinase inhibitors with improved bioavailability. J Med Chem. 45:2002;5628-5639
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(2002)
J Med Chem
, vol.45
, pp. 5628-5639
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Hajduk, P.J.1
Shuker, S.B.2
Nettesheim, D.G.3
Craig, R.4
Augeri, D.J.5
Betebenner, D.6
Albert, D.H.7
Guo, Y.8
Meadows, R.P.9
Xu, L.10
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18
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0345733978
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Application of NMR SHAPES screening to an RNA target
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Johnson E.C., Feher V.A., Peng J.W., Moore J.M., Williamson J.R. Application of NMR SHAPES screening to an RNA target. J Am Chem Soc. 125:2003;15724-15725
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(2003)
J Am Chem Soc
, vol.125
, pp. 15724-15725
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Johnson, E.C.1
Feher, V.A.2
Peng, J.W.3
Moore, J.M.4
Williamson, J.R.5
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19
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0037014686
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High-throughput NMR-based screening with competition binding experiments
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Dalvit C., Flocco M., Knapp S., Mostardini M., Perego R., Stockman B.J., Veronesi M., Varasi M. High-throughput NMR-based screening with competition binding experiments. J Am Chem Soc. 124:2002;7702-7709
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(2002)
J Am Chem Soc
, vol.124
, pp. 7702-7709
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Dalvit, C.1
Flocco, M.2
Knapp, S.3
Mostardini, M.4
Perego, R.5
Stockman, B.J.6
Veronesi, M.7
Varasi, M.8
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20
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0037030693
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NMR-based screening with competition water-ligand observed via gradient spectroscopy experiments: Detection of high-affinity ligands
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Dalvit C., Fasolini M., Flocco M., Knapp S., Pevarello P., Veronesi M. NMR-based screening with competition water-ligand observed via gradient spectroscopy experiments: detection of high-affinity ligands. J Med Chem. 45:2002;2610-2614
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(2002)
J Med Chem
, vol.45
, pp. 2610-2614
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Dalvit, C.1
Fasolini, M.2
Flocco, M.3
Knapp, S.4
Pevarello, P.5
Veronesi, M.6
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21
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0141680857
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Fragment screening and assembly: A highly efficient approach to a selective and cell active protein tyrosine phosphatase 1B inhibitor
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Liu G., Xin Z., Pei Z., Hajduk P.J., Abad-Zapatero C., Hutchins C.W., Zhao H., Lubben T.H., Ballaron S.J., Haasch D.L., et al. Fragment screening and assembly: a highly efficient approach to a selective and cell active protein tyrosine phosphatase 1B inhibitor. J Med Chem. 46:2003;4232-4235
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J Med Chem
, vol.46
, pp. 4232-4235
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Liu, G.1
Xin, Z.2
Pei, Z.3
Hajduk, P.J.4
Abad-Zapatero, C.5
Hutchins, C.W.6
Zhao, H.7
Lubben, T.H.8
Ballaron, S.J.9
Haasch, D.L.10
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22
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0043031303
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Crystallography, NMR and virtual screening: Integrated tools for drug discovery
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Muchmore S.W., Hajduk P.J. Crystallography, NMR and virtual screening: integrated tools for drug discovery. Curr Opin Drug Discov Devel. 6:2003;544-549
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(2003)
Curr Opin Drug Discov Devel
, vol.6
, pp. 544-549
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Muchmore, S.W.1
Hajduk, P.J.2
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23
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0037139612
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Site-selective screening by NMR spectroscopy with labeled amino acid pairs
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Weigelt J., van Dongen M., Uppenberg J., Schultz J., Wikstrom M. Site-selective screening by NMR spectroscopy with labeled amino acid pairs. J Am Chem Soc. 124:2002;2446-2447
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(2002)
J Am Chem Soc
, vol.124
, pp. 2446-2447
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Weigelt, J.1
Van Dongen, M.2
Uppenberg, J.3
Schultz, J.4
Wikstrom, M.5
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25
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0034694684
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1 relaxation at natural isotopic abundance: A practical method for determining site-specific changes in ligand flexibility upon binding to a macromolecule
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1 relaxation at natural isotopic abundance: a practical method for determining site-specific changes in ligand flexibility upon binding to a macromolecule J Am Chem Soc. 122:2000;12530-12535
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(2000)
J Am Chem Soc
, vol.122
, pp. 12530-12535
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Laplante, S.R.1
Aubry, N.2
Déziel, R.3
Ni, F.4
Xu, P.5
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26
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0043234974
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New probes of ligand flexibility in drug design: Transferred (13)C CSA-dipolar cross-correlated relaxation at natural abundance
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Peng J.W. New probes of ligand flexibility in drug design: transferred (13)C CSA-dipolar cross-correlated relaxation at natural abundance. J Am Chem Soc. 125:2003;11116-11130
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(2003)
J Am Chem Soc
, vol.125
, pp. 11116-11130
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Peng, J.W.1
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27
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0037009985
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Spatial localization of ligand binding sites from electron current density surfaces calculated from NMR chemical shift perturbations
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Valuable strategy to obtain structural information about the binding mode of ligands with a simple NMR experiment.
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McCoy M.A., Wyss D.F. Spatial localization of ligand binding sites from electron current density surfaces calculated from NMR chemical shift perturbations. J Am Chem Soc. 124:2002;11758-11763 Valuable strategy to obtain structural information about the binding mode of ligands with a simple NMR experiment.
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J Am Chem Soc
, vol.124
, pp. 11758-11763
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McCoy, M.A.1
Wyss, D.F.2
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28
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0141569444
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Discovery, characterization, and structure-activity relationships studies of proapoptotic polyphenols targeting B-cell lymphocyte/leukemia-2 proteins
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Kitada S., Leone M., Sareth S., Zhai D., Reed J.C., Pellecchia M. Discovery, characterization, and structure-activity relationships studies of proapoptotic polyphenols targeting B-cell lymphocyte/leukemia-2 proteins. J Med Chem. 46:2003;4259-4264
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J Med Chem
, vol.46
, pp. 4259-4264
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Kitada, S.1
Leone, M.2
Sareth, S.3
Zhai, D.4
Reed, J.C.5
Pellecchia, M.6
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29
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0347626109
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Cancer prevention by tea polyphenols is linked to their direct inhibition of antiapoptotic Bcl-2-family proteins
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Exemplifies the integration of NMR with other techniques for the purpose of target validation.
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Leone M., Zhai D., Sareth S., Kitada S., Reed J.C., Pellecchia M. Cancer prevention by tea polyphenols is linked to their direct inhibition of antiapoptotic Bcl-2-family proteins. Cancer Res. 63:2003;8118-8121 Exemplifies the integration of NMR with other techniques for the purpose of target validation.
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(2003)
Cancer Res
, vol.63
, pp. 8118-8121
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Leone, M.1
Zhai, D.2
Sareth, S.3
Kitada, S.4
Reed, J.C.5
Pellecchia, M.6
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30
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0142138236
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Metabonomics: NMR spectroscopy and pattern recognition analysis of body fluids and tissues for characterisation of xenobiotic toxicity and disease diagnosis
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Griffin J.L. Metabonomics: NMR spectroscopy and pattern recognition analysis of body fluids and tissues for characterisation of xenobiotic toxicity and disease diagnosis. Curr Opin Chem Biol. 7:2003;648-654
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(2003)
Curr Opin Chem Biol
, vol.7
, pp. 648-654
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Griffin, J.L.1
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33
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0942265460
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Real-time 2D NMR identification of analytes undergoing continuous chromatographic separation
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Shapira B., Karton A., Aronzon D., Frydman L. Real-time 2D NMR identification of analytes undergoing continuous chromatographic separation. J Am Chem Soc. 126:2004;1262-1265
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(2004)
J Am Chem Soc
, vol.126
, pp. 1262-1265
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Shapira, B.1
Karton, A.2
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Frydman, L.4
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34
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0141757204
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Improved methods for the acquisition and interpretation of NMR metabolomic data
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Viant M.R. Improved methods for the acquisition and interpretation of NMR metabolomic data. Biochem Biophys Res Commun. 310:2003;943-948
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(2003)
Biochem Biophys Res Commun
, vol.310
, pp. 943-948
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Viant, M.R.1
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35
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1642456637
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Use of relaxation-edited one-dimensional and two dimensional nuclear magnetic resonance spectroscopy to improve detection of small metabolites in blood plasma
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Tang H., Wang Y., Nicholson J.K., Lindon J.C. Use of relaxation-edited one-dimensional and two dimensional nuclear magnetic resonance spectroscopy to improve detection of small metabolites in blood plasma. Anal Biochem. 325:2004;260-272
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(2004)
Anal Biochem
, vol.325
, pp. 260-272
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Tang, H.1
Wang, Y.2
Nicholson, J.K.3
Lindon, J.C.4
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36
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0142039110
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NMR-based metabonomic toxicity classification: Hierarchical cluster analysis and k-nearest-neighbour approaches
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Beckonert O., Bollard M.E., Ebbels T.M.D., Keun H.C., Antti H., Holmes E., Lindon J.C., Nicholson J.K. NMR-based metabonomic toxicity classification: hierarchical cluster analysis and k-nearest-neighbour approaches. Anal Chim Acta. 490:2003;3-15
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(2003)
Anal Chim Acta
, vol.490
, pp. 3-15
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Beckonert, O.1
Bollard, M.E.2
Ebbels, T.M.D.3
Keun, H.C.4
Antti, H.5
Holmes, E.6
Lindon, J.C.7
Nicholson, J.K.8
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37
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0037348405
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An integrated metabonomic investigation of acetaminophen toxicity in the mouse using NMR spectroscopy
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Coen M., Lenz E.M., Nicholson J.K., Wilson I.D., Pognan F., Lindon J.C. An integrated metabonomic investigation of acetaminophen toxicity in the mouse using NMR spectroscopy. Chem Res Toxicol. 16:2003;295-303
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(2003)
Chem Res Toxicol
, vol.16
, pp. 295-303
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Coen, M.1
Lenz, E.M.2
Nicholson, J.K.3
Wilson, I.D.4
Pognan, F.5
Lindon, J.C.6
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38
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0037444362
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Contemporary issues in toxicology the role of metabonomics in toxicology and its evaluation by the COMET project
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Lindon J.C., Nicholson J.K., Holmes E., Antti H., Bollard M.E., Keun H., Beckonert O., Ebbels T.M., Reily M.D., Robertson D., et al. Contemporary issues in toxicology the role of metabonomics in toxicology and its evaluation by the COMET project. Toxicol Appl Pharmacol. 187:2003;137-146
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(2003)
Toxicol Appl Pharmacol
, vol.187
, pp. 137-146
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Lindon, J.C.1
Nicholson, J.K.2
Holmes, E.3
Antti, H.4
Bollard, M.E.5
Keun, H.6
Beckonert, O.7
Ebbels, T.M.8
Reily, M.D.9
Robertson, D.10
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39
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0345490738
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A 1H NMR based metabonomic study of urine and plasma samples obtained from healthy human subjects
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Lenz E.M., Briht J., Wilson I.D., Morgan S.R., Nash A.F. A 1H NMR based metabonomic study of urine and plasma samples obtained from healthy human subjects. J Pharm Biomed Anal. 33:2003;1103-1115
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(2003)
J Pharm Biomed Anal
, vol.33
, pp. 1103-1115
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Lenz, E.M.1
Briht, J.2
Wilson, I.D.3
Morgan, S.R.4
Nash, A.F.5
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