Fragment-Based Screening of Ligands by NMR from Bruker

Bruker’s Fragment-based Screening (FBS) tool in TopSpin offers an integrated solution for the acquisition, analysis and reporting of ligand-detected screening data. Regular experiments run and are processed automatically. The hit identification is quick and direct using TopSpin‘s unique capabilities for numerous spectra display and scaling. FBS is a turnkey solution and still allows user interaction at every point.

Fragment screening in the pharmaceutical sector has become an extensively applied technique for the detection of lead molecules. Weak binding affinities in the μM to mM range are a trademark of fragments and suitable screening approaches are required for the detection of binding ligands. NMR-based Fragment Screening (FBS) is one of the most prevalent and reliable methods and is used in over 50% of screening campaigns. However, there is a bottleneck with data handling and analysis as numerous 1D ¹H or 1D ¹⁹F spectra must be examined in parallel by the operator which can be a time consuming job. Bruker currently facilitates these responsibilities with a comprehensive TopSpin based workflow solution.

Benefits

Significantly simplifies NMR-based fragment screening

Standard NMR screening experiments are included: Water-LOGSY, STD, T2/ T1ρ. They function in automation and are automatically recognized in the FBS software

Continuous workflow from acquisition to data to processing and analysis

Customization of both acquisition and analysis is executed at various steps

Automatic display of applicable data: screening experiment, compound IDs, reference spectra and cocktail composition

Screening studies are organized and saved in projects

Reporting in Microsoft Excel format

On-the-fly automatic saving functionality of user’s actions within a project