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.
The new tool greatly simplifies NMR based fragment screening.