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<p>High-resolution 3D structural information is crucial for drug discovery and routinely used in structure-guided optimization to improve initial hits from screening campaigns to clinical drug candidates. X-ray crystallography is commonly the method of choice to guide medicinal chemistry in the design process, but it has its limitations and shortcomings. Here, we discuss the use of solution-state NMR spectroscopy in combination with selective side-chain labeling and advanced computational workflows to generate protein-ligand ensembles. This provides reliable and accurate structural information about protein-ligand complexes for medicinal chemists that is also suitable for high-throughput.</p>

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NMR-driven structure-based drug discovery by unveiling molecular interactions

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年5月31日

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  • Gerald Platzer,
  • Moriz Mayer,
  • Darryl B. McConnell,
  • Robert Konrat

摘要

High-resolution 3D structural information is crucial for drug discovery and routinely used in structure-guided optimization to improve initial hits from screening campaigns to clinical drug candidates. X-ray crystallography is commonly the method of choice to guide medicinal chemistry in the design process, but it has its limitations and shortcomings. Here, we discuss the use of solution-state NMR spectroscopy in combination with selective side-chain labeling and advanced computational workflows to generate protein-ligand ensembles. This provides reliable and accurate structural information about protein-ligand complexes for medicinal chemists that is also suitable for high-throughput.