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In drug discovery, precise target validation and ligandability assessment are pivotal processes. This article introduces an advanced protocol employing fluorine-19 (19F) NMR spectroscopy for fragment-based screening (FBS). This innovative methodology distinguishes fragment hits and elucidates their binding interactions, even within millimolar concentration ranges. Leveraging the distinctive advantages of 19F NMR, such as high signal dispersion, background-free spectra, and heightened sensitivity to protein binding, this technique emerges as a potent tool for early-stage drug discovery. The demonstrated application of this protocol in target validation, with a specific emphasis on ligandability assessment, provides a means to gauge the inherent challenges associated with a target right from the outset of a project.

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Advancing Target Validation and Ligandability Assessment: Fragment Screening via 19F NMR Spectroscopy

  • 实验方案

  • 发表日期：

    2025年

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  • Nicola Salvi,
  • Claudio Dalvit,
  • Oriane Frances,
  • François Vallée,
  • Alexey Rak

摘要

In drug discovery, precise target validation and ligandability assessment are pivotal processes. This article introduces an advanced protocol employing fluorine-19 (19F) NMR spectroscopy for fragment-based screening (FBS). This innovative methodology distinguishes fragment hits and elucidates their binding interactions, even within millimolar concentration ranges. Leveraging the distinctive advantages of 19F NMR, such as high signal dispersion, background-free spectra, and heightened sensitivity to protein binding, this technique emerges as a potent tool for early-stage drug discovery. The demonstrated application of this protocol in target validation, with a specific emphasis on ligandability assessment, provides a means to gauge the inherent challenges associated with a target right from the outset of a project.