Rescaling NMR for a Larger Deployment in Drug Discovery: Hyperpolarization and Benchtop NMR as Potential Game-Changers

IF 6.1 Q1 CHEMISTRY, MULTIDISCIPLINARY Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-09-05 DOI:10.1002/cmtd.202400009
Matthias Bütikofer, Gabriela R. Stadler, Dr. Felix Torres
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Abstract

Nuclear magnetic resonance (NMR) is recognized as the gold standard method in fragment-based drug design for screening, hit validation, and affinity determination. However, its deployment at a large scale is limited by the cost and expertise needed to implement NMR as a routine drug discovery method. The increase in the adoption of fragment-based drug design created a need for biophysics to provide high-quality data for weak ligand-target interactions that can be implemented at scale. NMR must adapt its position in drug design operations to enter this new era. The recent development of commercially available benchtop NMR spectrometers in combination with hyperpolarization methods represents an opportunity for highly deployable and scalable systems.

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调整 NMR 的规模,以便在药物发现中进行更广泛的部署:超极化和台式 NMR 可能改变游戏规则
核磁共振 (NMR) 是公认的基于片段的药物设计黄金标准方法,可用于筛选、新药验证和亲和力测定。然而,将核磁共振作为常规药物发现方法所需的成本和专业知识限制了其大规模应用。随着基于片段的药物设计应用的增加,生物物理学需要为配体与靶标之间的微弱相互作用提供高质量的数据,以便大规模应用。NMR 必须调整其在药物设计操作中的地位,以进入这个新时代。结合超极化方法的商用台式 NMR 光谱仪的最新发展为高度可部署和可扩展的系统提供了机会。
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