Bruker Biospin's Fragment-based Screening with NMR

Bruker’s Fragment-based Screening (FBS) tool in TopSpin provides one software for the acquisition, analysis and reporting of screening data.

Fragment screening is a widely applied method for the discovery of lead molecules in Fragment Based Lead Discovery (FBLD). Weak binding affinities in the uM to mM range is a hallmark of fragments and appropriate ligand screening methods are needed for the detection of binding ligands, especially those with a low binding constant.

There are a number of biophysical methods used for fragment screening from which NMR is the most popular one, followed by Surface Plasmon Resonance (SPR). NMR is ideally suited for detecting these ligands, and screening by NMR allows the quality control of the screening library which makes NMR superior to other methods like SPR or thermal shift.

The Fragment-Based Screening (FBS) tool 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.

Technical Details

The new tool greatly simplifies NMR based fragment screening.

  • User actions are tracked within an xml file allowing more than one user analyzing a data set
  • Reporting of results in Microsoft Excel format
  • Implementation inside Topspin allows processing and analysis at the same time. The current status of a project is saved on the fly in a project file and is reloaded each time the screening tool is started within a defined project folder
  • Supported NMR data: 1D 1H spectra with water suppression, 1D 19F spectra, automatic recognition of the spectra type: Saturation Transfer Difference, waterLOGSY, T2 and T1rho

Software Pharmaceutical Analysis: Fragment-based Screening by NMR