NMR based fragment screening

NMR-based fragment screening for drug discovery

There are a number of biophysical methods used for fragment screening from which NMR is the most popular one. NMR is ideally suited for detecting low affinity ligands in primary screens. In addition, screening by NMR allows quality control of the screening library which makes NMR superior to other methods. The new Fragment-Based Screening (FBS) tool in Topspin harnesses the power of NMR data by streamlining the entire acquisition to analysis workflow. All relevant data, experiment types, compound IDs, reference spectra and other information are automatically collected, stored in a project file and the display shows the relevant data for analysis. Speakers will introduce you to Bruker’s newly launched FBS tool that works within the TopSpin software.
This webinar took place on March 22nd 2017

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Overview

Fragment-based screening (FBS) has emerged over the last 15 years as a widely used alternative to high-throughput screening (HTS) for the identification of lead compounds in drug discovery. It has helped to address many of the limitations of HTS, requiring significantly fewer compounds to be screened and synthesized, and results in a higher hit rate than traditional screening methods. 

There are a number of biophysical methods used for fragment screening from which NMR is the most popular and reliable techniques and is used in more than 50% of fragment screening campaigns. NMR is ideally suited for detecting low affinity ligands in primary screens. In addition, screening by NMR allows quality control of the screening library which makes NMR superior to other methods. However, a drawback is the number of spectra generated, sometimes in the 100s or 1000s, which must be analyzed manually in parallel by a trained operator – a time-consuming, labor-intensive activity that creates a substantial bottleneck in the process.

In this webinar, Stefan Jehle, Ph.D. and Pavel Kessler, Ph.D. from Bruker BioSpin will outline how Bruker’s TopSpin software, together with a newly launched FBS tool, can help overcome this stumbling block by facilitating the workflow, improving efficiency and minimizing human error.

What you will discover

This webinar will explain how Bruker’s TopSpin software can simplify FBS by NMR.

Key topics include:

  • Introduction to the TopSpin FBS tool
  • Software customization options
  • Automation solutions in NMR
  • Detection hardware and cryoprobes
  • Druggability assessment and ID of aggregating molecules

Stefan Jehle, Ph.D. is a product manager at Bruker for solutions in fragment based screening using NMR who has extensive experience in solution and solid-state NMR spectroscopy, and has previously carried out research into FBS lead discovery during his time at Boston University.

Presenting this webinar alongside Dr. Jehle is Pavel Kessler, Ph.D. who works on user experience at Bruker. Dr. Kessler has over three decades of experience in software development for NMR and is responsible for the development of Bruker’s FBS tool for TopSpin.

During this webinar, the pair will introduce you to Bruker’s newly launched FBS tool that works within the TopSpin software. They will explain how it helps to greatly accelerate data analysis during NMR-based FBS by incorporating all screening data into one place and automating many of the processes that are usually done manually.

When the tool is launched, all relevant data, experiment types, compound IDs, reference spectra and other information is automatically collected and stored in a project file. During analysis, the software also automatically saves each action, including any hits, ensuring accurate records and freeing up operators to focus on applying their chemical knowledge.

They will describe what makes the software so user-friendly, and easy to incorporate into existing workflows, as well as creating scope for people without an expert knowledge of data analysis to conduct this kind of research.

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.

Speakers

Stefan Jehle, Ph.D
Stefan Jehle, Ph.D
Applications Scientist - Bruker BioSpin
Stefan Jehle, Ph.D. is a product manager at Bruker for solutions in fragment based screening using NMR who has extensive experience in solution and solid-state NMR spectroscopy, and has previously carried out research into FBS lead discovery during his time at Boston University.
Pavel Kessler, Ph.D
Pavel Kessler, Ph.D
Group Leader User Experience, Bruker MRS Application Development
Pavel Kessler, Ph.D. who works on user experience at Bruker. Dr. Kessler has over three decades of experience in software development for NMR and is responsible for the development of Bruker’s FBS tool for TopSpin.