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Enamine Supplies DSI Poised Fragment and Analogue Libraries to Diamond Light Source XChem Facility and SGC Oxford Screening Efforts

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Diamond Light Source (Diamond) and the Structural Genomic Consortium (SGC) Oxford announced today that Enamine, a chemical company and producer of novel chemical building blocks and screening libraries, will become a key supplier of poised fragment and analogue libraries to its XChem facility. Enamine will offer a new generation of the hit-finding library, Diamond-SGC-iNEXT (DSI) Poised Library to enable fast and productive fragment-based lead discovery (FBLD).

Diamond, in collaboration with the SGC Oxford, set up the XChem facility for fragment screening by X-ray crystallography to ensure public access to efficient FBLD. In addition, to enable fast and productive lead development, the collaboration developed the concept of “poised fragments” (Cox et al., Chemical Science, 2016), which constitutes its frontline screening strategy. FBLD is a common approach in academia and industry for developing new chemical probes and drug starting points (leads) from weak starting evidence, namely fragment hits. The hits must be chemically altered to improve their binding strength to the target protein, along with other properties.

The DSI Poised Library comprises 768 highly soluble fragments. Each compound is accompanied by its own virtual chemical space, which is readily accessible for synthesis and available for purchase through Enamine. Any hit from this library can be developed with follow-up chemistry within a maximum of three weeks using Enamine’s ground-breaking REAL database.

Prof Frank von Delft, Head of the XChem Collaboration and Principal Beamline Scientist at Diamond Light Source, explained: “The XChem facility has already helped over 60 users find thousands of hits across over 80 targets. To address the subsequent challenge, that chemical elaboration is generally expensive and time consuming, we developed and published the poised approach. Poised fragments can be synthesised in one step from commercially available starting materials using robust, high-yielding reactions, so that libraries of analogues can be synthesised quickly and at a low cost. Coupled with high-throughput biophysical methods, such as XChem screening but also NMR or SPR, this should provide a cost-efficient approach to early-stage fragment-based lead design.”

Dr Anthony Bradley, Project Leader on Fragment Development at SGC Oxford, added: “We quickly discovered that to realise the full power of the approach, we urgently needed to address the problem of compound supply. We are thus delighted to work with Enamine for the materialisation of the DSI Poised Library, fully benefiting from Enamine’s extensive stock of building blocks, capabilities and proven industry solutions. This puts both the primary library and follow-up analogue series within budgets and timelines of even exploratory compound discovery efforts worldwide. The SGC Oxford will be making extensive use of this offering in its many ongoing and future compound development projects.”

Michael Bossert, Head of Strategic Alliances at Enamine, commented: “The high technological degree of specialisation of Diamond and its unique XChem facility, was key to this collaboration. It is important to collaborate with high-tech companies in order to launch high-value technology-based products that aim to improve our customers R&D efficiencies and discovery project successes.”

Prof Paul Brennan, Principal Investigator for Medicinal Chemistry at SGC Oxford, and senior author of the original publication, added: “It is incredibly gratifying to see our original Diamond-SGC Poised Library (DSPL) and poised approach become a commercial offering. We hope this will allow it to become an essential tool in accelerating the development of small molecules probes and drugs.”

The library will be available to a non-exclusive group of nine research institutes operating X-ray and NMR screening located in Europe, USA and China. The European institutes include the partners of the iNEXT fragment screening effort: Diamond, EMBL and ESRF (Grenoble), NKI (Amsterdam), BMRZ (Frankfurt), FMP (Berlin) and CIRMMP (Florence). Other scientists interested in accessing and using the library for their own research are invited to do so.

For further information about the DSI Poised Library: https://xchem.github.io/oxxchem/DSI_poised_fragment_library.xlsx

ENDS

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