ReviewJournal of biomolecular NMR2020
Paramagnetic NMR in drug discovery.
Review in Journal of biomolecular NMR, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
26 citing papers in PubMed.
- Defect Tolerant Quantum Cutting in Mechanosynthesized Ytterbium-Doped Cesium Lead Chloride Perovskites.Chemistry of materials : a publication of the American Chemical Society · 2026Article
- Evaluating the use of lanthanide containing dendrimers for solvent paramagnetic relaxation enhancement.Journal of biomolecular NMR · 2025Article
- Revealing the Nature of Non-Covalent Interactions in Ionic Liquids by Combined Pulse EPR andAngewandte Chemie (International ed. in English) · 2025Article
- NMR investigation of FOXO4-DNA interaction for discriminating target and non-target DNA sequences.Communications biology · 2024Article
- Unearthing the Real-Time Excited State Dynamics from Antenna to Rare Earth Ions Using Ultrafast Transient Absorption.JACS Au · 2024Article
- Structure, Covalency, and Paramagnetism of Homoleptic Actinide and Lanthanide Amidinate Complexes.Inorganic chemistry · 2024Article
- Speciation of Lanthanide Metal Ion Dopants in Microcrystalline All-Inorganic Halide Perovskite CsPbClJournal of the American Chemical Society · 2024Article
- Deep-Learning-Based Mixture Identification for Nuclear Magnetic Resonance Spectroscopy Applied to Plant Flavors.Molecules (Basel, Switzerland) · 2023Article
- Recent Advances in NMR Protein Structure Prediction with ROSETTA.International journal of molecular sciences · 2023Review
- Peptidase Activation by a Leader Peptide-Bound RiPP Recognition Element.Biochemistry · 2023Article
- Unsupervised Analysis of Small Molecule Mixtures by Wavelet-Based Super-Resolved NMR.Molecules (Basel, Switzerland) · 2023Article
- Studying Peptide-Metal Ion Complex Structures by Solution-State NMR.International journal of molecular sciences · 2022Review
- Analysis of Small-Molecule Mixtures by Super-ResolvedThe journal of physical chemistry. A · 2022Article
- Synthesis of lanthanide tag and experimental studies on paramagnetically induced residual dipolar couplings.BMC chemistry · 2022Article
- Deep Learning-Based Method for Compound Identification in NMR Spectra of Mixtures.Molecules (Basel, Switzerland) · 2022Article
- Paramagnetic Chemical Probes for Studying Biological Macromolecules.Chemical reviews · 2022Review
- Paramagnetic relaxation enhancement NMR as a tool to probe guest binding and exchange in metallohosts.Nature communications · 2022Article
- Characterizing conformational ensembles of multi-domain proteins using anisotropic paramagnetic NMR restraints.Biophysical reviews · 2022Review
- High ResolutionFrontiers in molecular biosciences · 2022Review
- A Chiral Lanthanide Tag for Stable and Rigid Attachment to Single Cysteine Residues in Proteins for NMR, EPR and Time-Resolved Luminescence Studies.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
The presence of an unpaired electron in paramagnetic molecules generates significant effects in NMR spectra, which can be exploited to provide restraints complementary to those used in standard structure-calculation protocols. NMR already occupies a central position in drug discovery for its use in fragment screening, structural biology and validation of ligand-target interactions. Paramagnetic restraints provide unique opportunities, for example, for more sensitive screening to identify weaker-binding fragments. A key application of paramagnetic NMR in drug discovery, however, is to provide new structural restraints in cases where crystallography proves intractable. This is particularly important at early stages in drug-discovery programs where crystal structures of weakly-binding fragments are difficult to obtain and crystallization artefacts are probable, but structural information about ligand poses is crucial to guide medicinal chemistry. Numerous applications show the value of paramagnetic restraints to filter computational docking poses and to generate interaction models. Paramagnetic relaxation enhancements (PREs) generate a distance-dependent effect, while pseudo-contact shift (PCS) restraints provide both distance and angular information. Here, we review strategies for introducing paramagnetic centers and discuss examples that illustrate the utility of paramagnetic restraints in drug discovery. Combined with standard approaches, such as chemical shift perturbation and NOE-derived distance information, paramagnetic NMR promises a valuable source of information for many challenging drug-discovery programs.
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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.