NMR Screening Tools for Drug Discovery

Introduction to NMR screening experiments on Bruker spectrometers

Topics:

• Concepts and approaches in (fragment based) screening by NMR
• Considerations on sample preparation and mixture design
• Ligand-based ¹H and ¹⁹F screening experiments to detect binding
• Protein-based experiments for affinity and structure determination
• Strategies for identification of false positives and negatives; affinity ranking
• Automation and software tools for acquisition and analysis of screening experiments
  

Remarks:

This course is directed at users of Bruker spectrometers familiar with basic spectrometer use and routine experiments who wish to use NMR in screening and drug discovery campaigns. Basic NMR concepts used in experiments to detect ligand binding will be discussed, as well as considerations to take into account in sample preparation and compound mixture design. Setup and analysis of ¹H and ¹⁹F-based ligand-detected experiments (T_1ρ, T₂, STD, WaterLOGSY) will be discussed in detail. More advanced topics such as protein-detected experiments for complex affinity and structure determination, identification of false positives and negatives (e.g. high-affinity compounds), and affinity ranking of ligands will also be covered. Special attention will be given to automation of both acquisition and analysis of screening experiments using tools such as IconNMR, TopSpin FBS, and the Mestrelab MNova software suite.

Prerequisite Qualification:

Open to all Bruker NMR spectrometer users experienced with basic spectrometer operation and standard NMR experiments. Knowledge covered in the Bruker Basic 1D and 2D NMR training course is useful but not mandatory.

Dates:

May 21^th - 22^th, 2024

Location: