Fragment-based screening is now well-established as a powerful approach to early drug, or ‘lead’, discovery. The principle is to identify weakly-binding compounds (‘fragments’) by screening a limited library of compounds, with resulting hits serving as starting points for chemical elaboration to achieve potency. Of the many suitable biophysical techniques, X-ray crystallography was one of the first to be used, and is the most directly informative. However, the experimental overheads have historically been too high for it to be widely used for primary screening.

The full X-ray screening experiment has now been implemented as a highly streamlined process at the Macromolecular Crystallography beamline I04-1: up to 500 crystals can be soaked and harvested in a day, with data collection taking 24 hours of beamtime (one crystal every three minutes). This is a partnership between Diamond and the University of Oxford, through a joint group led by Frank von Delft that links the I04-1 team with the Protein Crystallography group of Oxford’s Structural Genomics Consortium (SGC).

http://www.diamond.ac.uk/Beamlines/Mx/Fragment-Screening.html

Welcome!

Please find here fragment screening related data produced by Frank von Delft groups and collaborators. You will find here data we used for finding and modelling fragments bound to target proteins as well as related publications.

Each upload contains a README.txt file fully describing its content.

Enjoy your journey into reciprocal space!

Talon, Romain ; Collins, Patrick ; Krojer, Tobias ; Fairhead, Michael ; Douangamath, Alice ; Wright, Nathan, Brandao-Neto, Jose ; Sethi, Ritika ; MacLean, Beth ; Bradley, Anthony ; Tsing Ng, Jia ; Pearce, Nicholas ; Cox, Oakley ; Brennan, Paul ; von Delft, Frank