The first publication to come from iNEXT-Discovery is highlighting the continuation between iNEXT and iNEXT-Discovery.
It has been published in the "Journal of Biomolecular NMR" and is about "NMR quality control of fragment libraries for screening".
The paper describes how the DSI-poised library of fragments, a collection of 782 fragments assembled aiming to facilitate downstream synthesis of ligands with high affinity by fragment ligation, that was created in Diamond and supported by iNEXT, was controlled for quality, by NMR spectroscopy. Three iNEXT partners had collaborated to make that possible. This quality assessment included buffer solubility screening, comparison with LC/MS quality control and state-of-the-art computational procedures for high throughput data acquisition and on-the-fly data analysis. Results from the analysis of the library are presented as a prototype of fragment progression through the quality control process.
This work has been led by iNEXT-Discovery Executive Board member Harald Schwalbe and Sridhar Sreeramulu (BMRZ - Goethe University Frankfurt), with contributions from CIRMMP - Consorzio Interuniversitario Risonanze Magnetiche di Metallo Proteine and iNEXT partner Leibniz-Forschungsinstitut für Molekulare Pharmakologie. Importantly, this work has been done in close collaboration with colleagues in Industry, namely Bruker, Saverna, and Enamine.
The DSI library is available for fragment screening by NMR, X-ray crystallography, and nano-Differential Scanning Fluorimetry (nanoDSF), in many iNEXT-Discovery facilities.