Affinity measurement of strong ligands with NMR spectroscopy: Limitations and ways to overcome them

A beginner's guide to 19F NMR and its role in drug screening

(2023) R. Scott Prosser   Canadian Journal of Chemistry

Ultrafast Fragment Screening Using Photo-Hyperpolarized (CIDNP) NMR

(2023) Felix Torres et al.   Journal of the American Chemical Society

Efficient Screening of Target‐Specific Selected Compounds in Mixtures by 19 F NMR Binding Assay with Predicted 19 F NMR Chemical Shifts

(2022) Anna Vulpetti et al.   ChemMedChem

Hyperpolarized water as universal sensitivity booster in biomolecular NMR

(2022) Christian Hilty et al.   Nature Protocols

Practical Considerations and Guidelines for Spectral Referencing for Fluorine NMR Ligand Screening

(2022) Yann Ayotte et al.   ACS Omega

The measurement of binding affinities by NMR chemical shift perturbation

(2022) Billy Hobbs et al.   JOURNAL OF BIOMOLECULAR NMR

19F NMR as a tool in chemical biology

(2021) Diana Gimenez et al.   Beilstein Journal of Organic Chemistry

NMR Reporter Assays for the Quantification of Weak-Affinity Receptor–Ligand Interactions

(2021) Teresa B. Almeida et al.   SLAS Discovery

Evaluation of the tert-butyl group as a probe for NMR studies of macromolecular complexes

(2021) Rashmi Voleti et al.   JOURNAL OF BIOMOLECULAR NMR

Efficient NMR Screening Approach to Discover Small Molecule Fragments Binding Structured RNA

(2021) Matthew D. Shortridge et al.   ACS Medicinal Chemistry Letters

Small, but powerful and attractive: 19F in biomolecular NMR

(2021) Angela M. Gronenborn   STRUCTURE

Determination of intracellular protein–ligand binding affinity by competition binding in-cell NMR

(2021) Enrico Luchinat et al.   Acta Crystallographica Section D-Structural Biology

Perfluoro-tert-Butyl Hydroxyprolines as Sensitive, Conformationally Responsive Molecular Probes: Detection of Protein Kinase Activity by 19F NMR

(2020) Caitlin M. Tressler et al.   ACS Chemical Biology

HOPPI-NMR: Hot-Peptide-Based Screening Assay for Inhibitors of Protein–Protein Interactions by NMR

(2020) Diego Brancaccio et al.   ACS Medicinal Chemistry Letters

Comprehensive and High‐Throughput Exploration of Chemical Space Using Broadband 19F NMR‐Based Screening

(2020) Andreas Lingel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Rapid Quantification of Protein-Ligand Binding via 19F NMR Lineshape Analysis

(2020) Samantha S. Stadmiller et al.   BIOPHYSICAL JOURNAL

Fluorine NMR functional screening: from purified enzymes to human intact living cells

(2020) Claudio Dalvit et al.   JOURNAL OF BIOMOLECULAR NMR

Enabling NMR studies of high molecular weight systems without the need for deuteration: The XL‐ALSOFAST experiment with delayed decoupling

(2020) Philip Rößler et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The precious fluorine on the ring: fluorine NMR for biological systems

(2020) Andras Boeszoermenyi et al.   JOURNAL OF BIOMOLECULAR NMR

NMR quality control of fragment libraries for screening

(2020) Sridhar Sreeramulu et al.   JOURNAL OF BIOMOLECULAR NMR

Efficient affinity ranking of fluorinated ligands by 19F NMR: CSAR and FastCSAR

(2020) Simon H. Rüdisser et al.   JOURNAL OF BIOMOLECULAR NMR

Paramagnetic NMR in drug discovery

(2020) Charlotte A. Softley et al.   JOURNAL OF BIOMOLECULAR NMR

Aromatic 19F-13C TROSY: a background-free approach to probe biomolecular structure, function, and dynamics

(2019) Andras Boeszoermenyi et al.   NATURE METHODS

Nanoparticle-Assisted NMR Spectroscopy: Enhanced Detection of Analytes by Water-Mediated Saturation Transfer

(2019) Federico De Biasi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fast NMR methods for measuring in direct and/or competition mode the dissociation binding constants of chemical fragments interacting with a receptor

(2019) Alexey Rak et al.   ChemMedChem

19F-NMR in target-based drug discovery

(2019) Cong Bao Kang   CURRENT MEDICINAL CHEMISTRY

19F NMR tagging and PRE‐based conformational analysis of intrinsically disordered protein complexes

(2019) Mate Somlyay et al.   CHEMBIOCHEM

Exposing Small-Molecule Nanoentities by a Nuclear Magnetic Resonance Relaxation Assay

(2019) Yann Ayotte et al.   JOURNAL OF MEDICINAL CHEMISTRY

Past, present, and future of Bcr-Abl inhibitors: from chemical development to clinical efficacy

(2018) Federico Rossari et al.   Journal of Hematology & Oncology

Paramagnetic NMR in solution and the solid state

(2018) Andrew J. Pell et al.   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

Determination of binding affinities using hyperpolarized NMR with simultaneous 4-channel detection

(2018) Yaewon Kim et al.   JOURNAL OF MAGNETIC RESONANCE

Binding Interaction of Organofluorine–Serum Albumin: A Comparative Ligand-Detected 19F NMR Analysis

(2018) Bhawna Chaubey et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ligand-Based Fluorine NMR Screening: Principles and Applications in Drug Discovery Projects

(2018) Claudio Dalvit et al.   JOURNAL OF MEDICINAL CHEMISTRY

Biophysics: for HTS hit validation, chemical lead optimization, and beyond

(2017) Christine C. Genick et al.   Expert Opinion on Drug Discovery

Label-free NMR-based dissociation kinetics determination

(2017) Pablo Trigo-Mouriño et al.   JOURNAL OF BIOMOLECULAR NMR

Genetically encoded amino acids with tert-butyl and trimethylsilyl groups for site-selective studies of proteins by NMR spectroscopy

(2017) Choy Theng Loh et al.   JOURNAL OF BIOMOLECULAR NMR

NMR Methods for Identification of False Positives in Biochemical Screens

(2017) Anamarija Zega   JOURNAL OF MEDICINAL CHEMISTRY

Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design

(2017) Leonhard Geist et al.   JOURNAL OF MEDICINAL CHEMISTRY

Singlet NMR methodology in two-spin-1/2 systems

(2017) Giuseppe Pileio   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

Protein-ligand binding affinity determination by the waterLOGSY method: An optimised approach considering ligand rebinding

(2017) Renjie Huang et al.   Scientific Reports

Protein-Observed Fluorine NMR Is a Complementary Ligand Discovery Method to 1H CPMG Ligand-Observed NMR

(2016) Andrew K. Urick et al.   ACS Chemical Biology

Parallelized Ligand Screening Using Dissolution Dynamic Nuclear Polarization

(2016) Yaewon Kim et al.   ANALYTICAL CHEMISTRY

Advances in NMR Methods To Map Allosteric Sites: From Models to Translation

(2016) Stephen Boulton et al.   CHEMICAL REVIEWS

Filterable Agents for Hyperpolarization of Water, Metabolites, and Proteins

(2016) Basile Vuichoud et al.   CHEMISTRY-A EUROPEAN JOURNAL

Measurement of Ligand–Target Residence Times by 1H Relaxation Dispersion NMR Spectroscopy

(2016) Thomas Moschen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ligand–Protein Affinity Studies Using Long-Lived States of Fluorine-19 Nuclei

(2016) Roberto Buratto et al.   JOURNAL OF MEDICINAL CHEMISTRY

Sensitive NMR Approach for Determining the Binding Mode of Tightly Binding Ligand Molecules to Protein Targets

(2016) Wan-Na Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Applications of 19F-NMR in Fragment-Based Drug Discovery

(2016) Raymond Norton et al.   MOLECULES

Biophysics in drug discovery: impact, challenges and opportunities

(2016) Jean-Paul Renaud et al.   NATURE REVIEWS DRUG DISCOVERY

Twenty years on: the impact of fragments on drug discovery

(2016) Daniel A. Erlanson et al.   NATURE REVIEWS DRUG DISCOVERY

Synthesis of Perfluoro-tert-butyl Tyrosine, for Application in 19F NMR, via a Diazonium-Coupling Reaction

(2016) Caitlin M. Tressler et al.   ORGANIC LETTERS

NMR in drug discovery: A practical guide to identification and validation of ligands interacting with biological macromolecules

(2016) Alvar D. Gossert et al.   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

Quantitative analysis of protein–ligand interactions by NMR

(2016) Ayako Furukawa et al.   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

19 F Paramagnetic Relaxation Enhancement: A Valuable Tool for Distance Measurements in Proteins

(2015) Elena Matei et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Affinity Screening Using Competitive Binding with Fluorine-19 Hyperpolarized Ligands

(2015) Yaewon Kim et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Protein-Observed Fluorine NMR: A Bioorthogonal Approach for Small Molecule Discovery

(2015) Keith E. Arntson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Hyperpolarized Water to Study Protein–Ligand Interactions

(2015) Quentin Chappuis et al.   Journal of Physical Chemistry Letters

O-tert-Butyltyrosine, an NMR Tag for High-Molecular-Weight Systems and Measurements of Submicromolar Ligand Binding Affinities

(2015) Wan-Na Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Using 19F NMR to Probe Biological Interactions of Proteins and Peptides

(2014) E. Neil G. Marsh et al.   ACS Chemical Biology

Exploring Weak Ligand-Protein Interactions by Long-Lived NMR States: Improved Contrast in Fragment-Based Drug Screening

(2014) Roberto Buratto et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

19F NMR indicator displacement assay using a synthetic receptor with appended paramagnetic relaxation agent

(2014) Adam J. Plaunt et al.   CHEMICAL COMMUNICATIONS

Drug Screening Boosted by Hyperpolarized Long-Lived States in NMR

(2014) Roberto Buratto et al.   ChemMedChem

Ligand-Induced Conformational Change of Plasmodium falciparum AMA1 Detected Using 19F NMR

(2014) Xiaopeng Ge et al.   JOURNAL OF MEDICINAL CHEMISTRY

19F NMR monitoring of the eukaryotic 20S proteasome chymotrypsin-like activity: an investigative tool for studying allosteric regulation

(2014) M. Keita et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Design and Generation of Highly Diverse Fluorinated Fragment Libraries and their Efficient Screening with Improved19F NMR Methodology

(2013) Anna Vulpetti et al.   ChemMedChem

NMR reveals the allosteric opening and closing of Abelson tyrosine kinase by ATP-site and myristoyl pocket inhibitors

(2013) L. Skora et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Using chemical shift perturbation to characterise ligand binding

(2013) Mike P. Williamson   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

Back-Scattering Interferometry: An Ultrasensitive Method for the Unperturbed Detection of Acetylcholinesterase-Inhibitor Interactions

(2012) Gabrielle L. Haddad et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Investigation of RNA-Ligand Interactions by 19F NMR Spectroscopy Using Fluorinated Probes

(2012) Thomas Lombès et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reporter Ligand NMR Screening Method for 2-Oxoglutarate Oxygenase Inhibitors

(2012) Ivanhoe K. H. Leung et al.   JOURNAL OF MEDICINAL CHEMISTRY

Quantitative 1H NMR. Development and Potential of an Analytical Method: An Update

(2012) Guido F. Pauli et al.   JOURNAL OF NATURAL PRODUCTS

Boosting the Sensitivity of Ligand–Protein Screening by NMR of Long-Lived States

(2012) Nicola Salvi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nuclear Magnetic Resonance of Hyperpolarized Fluorine for Characterization of Protein–Ligand Interactions

(2012) Youngbok Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Technical and practical aspects of 19F NMR-based screening: toward sensitive high-throughput screening with rapid deconvolution

(2012) Claudio Dalvit et al.   MAGNETIC RESONANCE IN CHEMISTRY

An NMR strategy for fragment-based ligand screening utilizing a paramagnetic lanthanide probe

(2011) Tomohide Saio et al.   JOURNAL OF BIOMOLECULAR NMR

Fragment Based Drug Discovery: Practical Implementation Based on 19F NMR Spectroscopy

(2011) John B. Jordan et al.   JOURNAL OF MEDICINAL CHEMISTRY

Rapid acquisition of 1H and 19F NMR experiments for direct and competition ligand-based screening

(2011) Claudio Dalvit et al.   MAGNETIC RESONANCE IN CHEMISTRY

Mapping allostery through the covariance analysis of NMR chemical shifts

(2011) R. Selvaratnam et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Current applications of 19F NMR to studies of protein structure and dynamics

(2011) Julianne L. Kitevski-LeBlanc et al.   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

Ligand-Receptor Binding Affinities from Saturation Transfer Difference (STD) NMR Spectroscopy: The Binding Isotherm of STD Initial Growth Rates

(2010) Jesús Angulo et al.   CHEMISTRY-A EUROPEAN JOURNAL

NMR Screening and Hit Validation in Fragment Based Drug Discovery

(2010) Ramon Campos-Olivas   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Affinity-based, biophysical methods to detect and analyze ligand binding to recombinant proteins: Matching high information content with high throughput

(2010) Geoff A. Holdgate et al.   JOURNAL OF STRUCTURAL BIOLOGY

Aroma WaterLOGSY: a fast and sensitive screening tool for drug discovery

(2010) Jun Hu et al.   MAGNETIC RESONANCE IN CHEMISTRY

NMR quantification using an artificial signal

(2010) Roger D. Farrant et al.   MAGNETIC RESONANCE IN CHEMISTRY

Quantitative NMR spectroscopy in pharmaceutical applications

(2010) Ulrike Holzgrabe   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

Ranking of High-Affinity Ligands by NMR Spectroscopy

(2009) Xiaolu Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Fluorinated Carbohydrates as Lectin Ligands: Versatile Sensors in19F-Detected Saturation Transfer Difference NMR Spectroscopy

(2009) Tammo Diercks et al.   CHEMISTRY-A EUROPEAN JOURNAL

Time efficient detection of protein–ligand interactions with the polarization optimized PO-WaterLOGSY NMR experiment

(2009) Alvar D. Gossert et al.   JOURNAL OF BIOMOLECULAR NMR

Theory of long-lived nuclear spin states in solution nuclear magnetic resonance. II. Singlet spin locking

(2009) Giuseppe Pileio et al.   JOURNAL OF CHEMICAL PHYSICS

Design and NMR-Based Screening of LEF, a Library of Chemical Fragments with Different Local Environment of Fluorine

(2009) Anna Vulpetti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IC50-to-Ki: a web-based tool for converting IC50 to Ki values for inhibitors of enzyme activity and ligand binding

(2009) R. Z. Cer et al.   NUCLEIC ACIDS RESEARCH

Reversible Interactions with para-Hydrogen Enhance NMR Sensitivity by Polarization Transfer

(2009) R. W. Adams et al.   SCIENCE

Water-Based Ligand Screening for Paramagnetic Metalloproteins

(2008) Ivano Bertini et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical analysis of the competition ligand-based NMR experiments and selected applications to fragment screening and binding constant measurements

(2008) Claudio Dalvit   CONCEPTS IN MAGNETIC RESONANCE PART A

Estimating Protein−Ligand Binding Affinity Using High-Throughput Screening by NMR

(2008) Matthew D. Shortridge et al.   JOURNAL OF COMBINATORIAL CHEMISTRY

2-Fluoro-ATP as a Versatile Tool for19F NMR-Based Activity Screening

(2008) Brian J. Stockman   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Nonafluoro Nucleoside as a Sensitive19F NMR Probe of Nucleic Acid Conformation

(2008) Nivrutti B. Barhate et al.   ORGANIC LETTERS