ReviewMolecules (Basel, Switzerland)2016
Process of Fragment-Based Lead Discovery-A Perspective from NMR.
Review in Molecules (Basel, Switzerland), 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Fragment-Based Approaches to Identify RNA Binders.Journal of medicinal chemistry · 2023Review
- Solution NMR methods for structural and thermodynamic investigation of nanoparticle adsorption equilibria.Nanoscale advances · 2022Review
- HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR.Journal of enzyme inhibition and medicinal chemistry · 2021Article
- Applications of Solution NMR in Drug Discovery.Molecules (Basel, Switzerland) · 2021Review
- NMR in target driven drug discovery: why not?Journal of biomolecular NMR · 2020Article
- Paramagnetic NMR in drug discovery.Journal of biomolecular NMR · 2020Review
- An allosteric pocket for inhibition of bacterial Enzyme I identified by NMR-based fragment screening.Journal of structural biology: X · 2020Article
- Set-up and screening of a fragment library targeting the 14-3-3 protein interface.MedChemComm · 2019Article
- Protein-protein interaction modulators: advances, successes and remaining challenges.Biophysical reviews · 2019Review
- Current NMR Techniques for Structure-Based Drug Discovery.Molecules (Basel, Switzerland) · 2018Review
- Solution NMR Spectroscopy in Target-Based Drug Discovery.Molecules (Basel, Switzerland) · 2017Review
- Foreword: Pacific Fragments.Molecules (Basel, Switzerland) · 2016Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Fragment-based lead discovery (FBLD) has proven fruitful during the past two decades for a variety of targets, even challenging protein-protein interaction (PPI) systems. Nuclear magnetic resonance (NMR) spectroscopy plays a vital role, from initial fragment-based screening to lead generation, because of its power to probe the intrinsically weak interactions between targets and low-molecular-weight fragments. Here, we review the NMR FBLD process from initial library construction to lead generation. We describe technical aspects regarding fragment library design, ligand- and protein-observed screening, and protein-ligand structure model generation. For weak binders, the initial hit-to-lead evolution can be guided by structural information retrieved from NMR spectroscopy, including chemical shift perturbation, transferred pseudocontact shifts, and paramagnetic relaxation enhancement. This perspective examines structure-guided optimization from weak fragment screening hits to potent leads for challenging PPI targets.
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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.