Revisiting biomolecular NMR spectroscopy for promoting small-molecule drug discovery

[1]  Richard J. Hall,et al.  Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design. , 2019, Drug discovery today.

[2]  D. Häussinger,et al.  Localization of ligands within human carbonic anhydrase II using 19F pseudocontact shift analysis† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc05683h , 2019, Chemical science.

[3]  David M. Wilson,et al.  Experimental free ligand conformations: a missing link in structure-based drug discovery. , 2019, Future medicinal chemistry.

[4]  A. Vulpetti,et al.  Ligand-Based Fluorine NMR Screening: Principles and Applications in Drug Discovery Projects. , 2018, Journal of medicinal chemistry.

[5]  Om Silakari,et al.  Counting on Fragment Based Drug Design Approach for Drug Discovery. , 2019, Current topics in medicinal chemistry.

[6]  E. Walinda,et al.  Overview of Relaxation Dispersion NMR Spectroscopy to Study Protein Dynamics and Protein‐Ligand Interactions , 2018, Current protocols in protein science.

[7]  K. Shokat,et al.  Drugging the 'undruggable' cancer targets , 2017, Nature Reviews Cancer.

[8]  W. Jahnke,et al.  NMR in drug discovery: A practical guide to identification and validation of ligands interacting with biological macromolecules. , 2016, Progress in nuclear magnetic resonance spectroscopy.

[9]  Harren Jhoti,et al.  Twenty years on: the impact of fragments on drug discovery , 2016, Nature Reviews Drug Discovery.

[10]  Christoph Nitsche,et al.  Sensitive NMR Approach for Determining the Binding Mode of Tightly Binding Ligand Molecules to Protein Targets. , 2016, Journal of the American Chemical Society.

[11]  Li Xing,et al.  Target the More Druggable Protein States in a Highly Dynamic Protein-Protein Interaction System , 2016, J. Chem. Inf. Model..

[12]  I. Shimada,et al.  Suppression of Problematic Compound Oligomerization by Cosolubilization of Nondetergent Sulfobetaines , 2015, ChemMedChem.

[13]  Y. E. Shapiro.  NMR spectroscopy on domain dynamics in biomacromolecules. , 2013, Progress in biophysics and molecular biology.

[14]  M. Pons,et al.  Protein functional dynamics in multiple timescales as studied by NMR spectroscopy. , 2013, Advances in protein chemistry and structural biology.

[15]  Aaron J. Oakley,et al.  Fragment-Based Screening by Protein Crystallography: Successes and Pitfalls , 2012, International journal of molecular sciences.

[16]  Matthew A Cooper,et al.  Drug-likeness and increased hydrophobicity of commercially available compound libraries for drug screening. , 2012, Current topics in medicinal chemistry.

[17]  Kurt Wüthrich,et al.  Biased Signaling Pathways in β2-Adrenergic Receptor Characterized by 19F-NMR , 2012, Science.

[18]  Y. Fukunishi,et al.  An accurate pharmacophore mapping method by NMR spectroscopy. , 2012, Angewandte Chemie.

[19]  Ichio Shimada,et al.  Efficacy of the β2-adrenergic receptor is determined by conformational equilibrium in the transmembrane region , 2012, Nature Communications.

[20]  Daniel A Erlanson,et al.  Introduction to fragment-based drug discovery. , 2012, Topics in current chemistry.

[21]  Haruki Nakamura,et al.  Protein-ligand docking guided by ligand pharmacophore-mapping experiment by NMR. , 2011, Journal of molecular graphics & modelling.

[22]  Michael Williams,et al.  Productivity Shortfalls in Drug Discovery: Contributions from the Preclinical Sciences? , 2011, Journal of Pharmacology and Experimental Therapeutics.

[23]  P. Emsley,et al.  Features and development of Coot , 2010, Acta crystallographica. Section D, Biological crystallography.

[24]  Lorenz M Mayr,et al.  Novel trends in high-throughput screening. , 2009, Current opinion in pharmacology.

[25]  C. Murray,et al.  The rise of fragment-based drug discovery. , 2009, Nature chemistry.

[26]  Thomas A. Halgren,et al.  Identifying and Characterizing Binding Sites and Assessing Druggability , 2009, J. Chem. Inf. Model..

[27]  T. Gibson,et al.  Dimerization and Protein Binding Specificity of the U2AF Homology Motif of the Splicing Factor Puf60* , 2009, Journal of Biological Chemistry.

[28]  M. Sattler,et al.  Backbone assignment of the UHM domain of Puf60 free and bound to five ligands , 2008, Biomolecular NMR assignments.

[29]  Harald Schwalbe,et al.  Perspectives on NMR in drug discovery: a technique comes of age , 2008, Nature Reviews Drug Discovery.

[30]  N. Krishna,et al.  Quantitative Analysis of STD-NMR Spectra of Reversibly Forming Ligand-Receptor Complexes. , 2008, Topics in current chemistry.

[31]  Lance M. Westerhoff,et al.  A critical assessment of the performance of protein-ligand scoring functions based on NMR chemical shift perturbations. , 2007, Journal of medicinal chemistry.

[32]  Wolfgang Jahnke,et al.  Perspectives of biomolecular NMR in drug discovery: the blessing and curse of versatility , 2007, Journal of biomolecular NMR.

[33]  Matthew P Jacobson,et al.  Testing the conformational hypothesis of passive membrane permeability using synthetic cyclic peptide diastereomers. , 2006, Journal of the American Chemical Society.

[34]  P. Hajduk,et al.  Discovery of a potent inhibitor of the antiapoptotic protein Bcl-xL from NMR and parallel synthesis. , 2006, Journal of medicinal chemistry.

[35]  David Wishart,et al.  NMR spectroscopy and protein structure determination: applications to drug discovery and development. , 2005, Current pharmaceutical biotechnology.

[36]  M. Congreve,et al.  A 'rule of three' for fragment-based lead discovery? , 2003, Drug discovery today.

[37]  A. Hopkins,et al.  The druggable genome , 2002, Nature Reviews Drug Discovery.

[38]  Maurizio Pellecchia,et al.  NMR-based structural characterization of large protein-ligand interactions , 2002, Journal of biomolecular NMR.

[39]  F. Lombardo,et al.  Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. , 2001, Advanced drug delivery reviews.

[40]  M. Sundström,et al.  Identification of compounds with binding affinity to proteins via magnetization transfer from bulk water* , 2000, Journal of biomolecular NMR.

[41]  R G Smith,et al.  Ligand-induced stabilization of PPARgamma monitored by NMR spectroscopy: implications for nuclear receptor activation. , 2000, Journal of molecular biology.

[42]  Bernd Meyer,et al.  Characterization of Ligand Binding by Saturation Transfer Difference NMR Spectroscopy. , 1999, Angewandte Chemie.

[43]  J. Moore,et al.  NMR techniques for characterization of ligand binding: utility for lead generation and optimization in drug discovery. , 1999, Biopolymers.

[44]  P. Hajduk,et al.  Discovering High-Affinity Ligands for Proteins , 1997, Science.

[45]  G. Murshudov,et al.  Refinement of macromolecular structures by the maximum-likelihood method. , 1997, Acta crystallographica. Section D, Biological crystallography.

[46]  P. Hajduk,et al.  Discovering High-Affinity Ligands for Proteins: SAR by NMR , 1996, Science.