ArticleScientific reports2015
A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline.
Article in Scientific reports, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- An innovative strategy coupling cluster fraction with ultrafiltration UPLC-QTOF-MS/MS for screening α-glucosidase inhibitors from barley seedlings.Food chemistry: X · 2026Article
- Breaking the boundaries of affinity selection-mass spectrometry: From ligand screening to target-ligand interaction insights.Journal of pharmaceutical analysis · 2026Review
- Differential scanning fluorimetry followed by microscale thermophoresis and/or isothermal titration calorimetry as an efficient tool for ligand screening.Biophysical reviews · 2025Review
- A quinolin-8-ol sub-millimolar inhibitor of UGGT, the ER glycoprotein folding quality control checkpoint.iScience · 2023Article
- A Liquid Chromatography-Mass Spectrometry Method to Study the Interaction between Membrane Proteins and Low-Molecular-Weight Compound Mixtures.Molecules (Basel, Switzerland) · 2022Article
- Molecular docking and dynamics studies of Nicotinamide Riboside as a potential multi-target nutraceutical against SARS-CoV-2 entry, replication, and transcription: A new insight.Journal of molecular structure · 2022Article
- Crystal polymorphism in fragment-based lead discovery of ligands of the catalytic domain of UGGT, the glycoprotein folding quality control checkpoint.Frontiers in molecular biosciences · 2022Article
- G protein-coupled receptors: structure- and function-based drug discovery.Signal transduction and targeted therapy · 2021Review
- Exploring new targets and chemical space with affinity selection-mass spectrometry.Nature reviews. Chemistry · 2021Review
- Emerging strategies for the identification of protein-metabolite interactions.Journal of experimental botany · 2019Article
- Accelerating the Throughput of Affinity Mass Spectrometry-Based Ligand Screening toward a G Protein-Coupled Receptor.Analytical chemistry · 2019Article
- Article
- Aryl bis-sulfonamides bind to the active site of a homotrimeric isoprenoid biosynthesis enzyme IspF and extract the essential divalent metal cation cofactor.Chemical science · 2018Article
- High-throughput identification of G protein-coupled receptor modulators through affinity mass spectrometry screening.Chemical science · 2018Article
- Identification of natural products as novel ligands for the human 5-HTBiophysics reports · 2018Article
- Current perspectives in fragment-based lead discovery (FBLD).Essays in biochemistry · 2017Review
- Novel Chemical Ligands to Ebola Virus and Marburg Virus Nucleoproteins Identified by Combining Affinity Mass Spectrometry and Metabolomics Approaches.Scientific reports · 2016Article
Corrections and comments
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Authors and funding
10 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In fragment-based lead discovery (FBLD), a cascade combining multiple orthogonal technologies is required for reliable detection and characterization of fragment binding to the target. Given the limitations of the mainstream screening techniques, we presented a ligand-observed mass spectrometry approach to expand the toolkits and increase the flexibility of building a FBLD pipeline especially for tough targets. In this study, this approach was integrated into a FBLD program targeting the HCV RNA polymerase NS5B. Our ligand-observed mass spectrometry analysis resulted in the discovery of 10 hits from a 384-member fragment library through two independent screens of complex cocktails and a follow-up validation assay. Moreover, this MS-based approach enabled quantitative measurement of weak binding affinities of fragments which was in general consistent with SPR analysis. Five out of the ten hits were then successfully translated to X-ray structures of fragment-bound complexes to lay a foundation for structure-based inhibitor design. With distinctive strengths in terms of high capacity and speed, minimal method development, easy sample preparation, low material consumption and quantitative capability, this MS-based assay is anticipated to be a valuable addition to the repertoire of current fragment screening techniques.
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