ArticleJournal of the American Chemical Society2023
Ultrafast Fragment Screening Using Photo-Hyperpolarized (CIDNP) NMR.
Article in Journal of the American Chemical Society, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Rapid Fragment Screening byAngewandte Chemie (International ed. in English) · 2026Article
- Combining photo-CIDNP and long-lived spin states enables high-contrast detection of weak protein-ligand interactions.Physical chemistry chemical physics : PCCP · 2026Article
- Label-Free Measurement of Ligand Interactions Using SABRE Hyperpolarization at Low Magnetic Fields.Analytical chemistry · 2026Article
- Rapid RASER MRI.Angewandte Chemie (International ed. in English) · 2026Article
- Single-scan detection of ligand-binding using hyperpolarization and low-field relaxation.Communications chemistry · 2026Article
- Continuous-Wave (CW) Photo-CIDNP NMR Spectroscopy: A Tutorial.Magnetic resonance in chemistry : MRC · 2025Article
- Highly Sensitive Detection of Tyrosine and Neurotransmitters by Stereoselective Biosynthesis and Photochemically Induced Dynamic Nuclear Polarization.Journal of the American Chemical Society · 2025Article
- Predictions of Steady-State Photo-CIDNP Enhancement by Machine Learning.Journal of the American Chemical Society · 2025Article
- Photo-CIDNP for quantification of micromolar analytes in urine.Communications chemistry · 2025Article
- Dynamic nuclear polarization and chemically induced hyperpolarization: Progress, mechanisms, and opportunities.Magnetic resonance letters · 2025Review
- Target Engagement Assays in Early Drug Discovery.Journal of medicinal chemistry · 2025Review
- Emerging ultrafast technologies in biotechnology.3 Biotech · 2025Review
- Micromolar Concentration Affinity Study on a Benchtop NMR Spectrometer with SecondaryACS omega · 2025Article
- Bullet-DNP Enables NMR Spectroscopy of Pyruvate and Amino Acids at Nanomolar to Low Micromolar Concentrations.Analytical chemistry · 2024Article
- Harnessing Nuclear Magnetic Resonance Spectroscopy to Decipher Structure and Dynamics of Clathrate Hydrates in Confinement: A Perspective.Molecules (Basel, Switzerland) · 2024Article
- Rapid Protein-Ligand Affinity Determination by Photoinduced Hyperpolarized NMR.Journal of the American Chemical Society · 2024Article
- LC-Photo-CIDNP hyperpolarization of biomolecules bearing a quasi-isolated spin pair: Magnetic-Field dependence via a rapid-shuttling device.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2024Article
- Light-coupled cryogenic probes to detect low-micromolar samples and allow for an automated NMR platform.Magnetic resonance (Gottingen, Germany) · 2024Article
- Hollow Fiber-in-Syringe Equilibrium Sampling Through Supported-Liquid Membrane for Evaluation of Drug-Plasma Binding.Bioanalysis · 2024Article
- Biomolecular interactions studied by low-field NMR using SABRE hyperpolarization.Chemical science · 2023Article
Corrections and comments
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
While nuclear magnetic resonance (NMR) is regarded as a reference in fragment-based drug design, its implementation in a high-throughput manner is limited by its lack of sensitivity resulting in long acquisition times and high micromolar sample concentrations. Several hyperpolarization approaches could, in principle, improve the sensitivity of NMR also in drug research. However, photochemically induced dynamic nuclear polarization (photo-CIDNP) is the only method that is directly applicable in aqueous solution and agile for scalable implementation using off-the-shelf hardware. With the use of photo-CIDNP, this work demonstrates the detection of weak binders in the millimolar affinity range using low micromolar concentrations down to 5 μM of ligand and 2 μM of target, thereby exploiting the photo-CIDNP-induced polarization twice: (i) increasing the signal-to-noise by one to two orders in magnitude and (ii) polarization-only of the free non-bound molecule allowing identification of binding by polarization quenching, yielding another factor of hundred in time when compared with standard techniques. The interaction detection was performed with single-scan NMR experiments of a duration of 2 to 5 s. Taking advantage of the readiness of photo-CIDNP setup implementation, an automated flow-through platform was designed to screen samples at a screening rate of 1500 samples per day. Furthermore, a 212 compounds photo-CIDNP fragment library is presented, opening an avenue toward a comprehensive fragment-based screening method.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.