Together with the Drug Design Group at the University of Marburg (AG Klebe) we developed a novel maximally diverse library for crystallographic fragment screening, composed of over 1100 compounds.
From the F2X-Universal library we made a sub-selection creating a 96 fragment screen that is still maximally diverse and that we provide in ready-to-use plates to the users. So screens can be carried out on-site or in the user’s home lab. This screen has currently been validated with several test cases (Wollenhaupt and Metz et al., 2020) and showed high hit rates (~20% on average, 6 campaigns). Further campaigns are ongoing.
This diverse and affordable fragment 96-compound fragment library for fragment-screening by X-ray crystallography comprises fragments carefully selected from existing protein-ligand complexes and includes buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. In comparison to other libraries and considering that no biophysical pre-screening was conducted, our library gave a quite high hit rate against endothiapepsin (~10 %) and thus is suitable for an initial crystallographic fragment-screening experiments. Our library was also validated against human prolidase (7% hit rate) and several successful campaigns were performed in collaboration with different research groups around Europe.
There are several libraries commercially available, for example
The JBS FragXtal Screen was developed in a co-operation of Jena Bioscience, HZB-MX group and the Drug Design Group at the University of Marburg (AG Klebe) and is now available as ready-to-use plate.