Streamlined Workflow for Fragment Based Screening by NMR

NMR binding assays are routinely applied for hit finding and validation during the early stages of drug discovery, particularly for fragment-based lead generation. Weak binding affinities in the μM to mM range are a hallmark of fragments that are valuable starting points for medicinal chemistry development programs. Appropriate automated screening and analysis methods are now available for the detection of binding fragments.

During this webinar, we will demonstrate an all-around solution for Fragment Based Screening (FBS) by linking Bruker’s automated data acquisition methods and MestreLab’s automated data analysis software tools. This combination includes:

1) A quality check of the fragment library by automated structure verification and qNMR tests using the reference spectra, and identification of any compounds that have suspicious quality, identity, or have low solubility
2) Pooling of fragments into optimized cocktails through minimization of peak overlap
3) Automated acquisition and visualization of 1H or 19F FBS NMR experiment screening data
4) Batch processing and automated analysis of FBS spectra to identify hits, and automated analysis of 2D chemical shift perturbation spectra to calculate Kd.

For every stage of the workflow, software tools are also provided to enable manual verification of the automation results.

What You Will Discover

In this webinar, Fabrice Moriaud, Ph.D. from Bruker BioSpin and Mitcheel Maestre Martinez, Ph.D. from MestreLab Research will outline the integration of Bruker’s Fragment-Based Screening (FBS) solution with Mestrelab’s Screen software. This combination provides drug discovery groups with an integrated experience from data acquisition and analysis to the identification of hits in FBS-by-NMR campaigns. Practical aspects will be emphasized.

Key Points

  • NMR based strategy to accelerate lead discovery with confidence
  • Complete tool box for fragment based screening by NMR
  • Fully Automated workflow, from spectal acquisition through to results

Who Should Attend?

This webinar will be of interest to anyone working in drug discovery, whether it be in the pharmaceutical industry, contract research organizations or academia, including those with no prior experience in FBS.


Dr. Fabrice Moriaud

Product Manager - Bruker Solutions for Fragment Based Drug Discovery - Fällanden, Switzerland

Fabrice Moriaud, Ph.D. is a product manager at Bruker for Fragment Based Screening. He has extensive experience in leading the development of software for the Pharma industry. He is a chemist by training and has an academic background in EPR and NMR.

Dr. Mitcheell Maestre-Martinez

Product Manager – MestreLab Research, Santiago de Compostela

Mitcheell Maestre-Martinez, Ph.D. is the product manager and developer of Mnova Screen. He has extensive experience in the application of NMR to the study of proteins and their interactions, with strong focus on software development for automation and data analysis. He is a chemist by training with an academic background in NMR and structural biology.