New EU-funded Project: Fragment-Screen

EMBL is one of the partners of this project that aims to accelerate drug discovery and development, bringing in expertise from EMBL Grenoble and EMBL-EBI

Composition with images of: EasyGrid prototype, CrystalDirect harvester at the HTX platform, grid preparation for cryo-electron microscopy, and server racks in the EMBL-EBI Data Centre. Credits: Stuart Ingham/EMBL, Marietta Schupp/EMBL, Joana Gomes Campo de Carvalho/EMBL

The new Fragment-Screen project is born from the INFRA-2022-TECH-01 call held earlier in 2022. The project aims to develop innovative instrumentation, workflows, and experimental and computational methodologies to accelerate the development of new pharmaceuticals using the approach of fragment-based drug discovery (FBDD).

In recent years, fragment-based drug discovery is increasingly utilised both in the pharmaceutical industry and in academic settings to help develop new chemical matter targeting proteins. FBDD already has a proven track record of drug generation, with FDA approval given in several cases. Up to now, NMR and crystallography have been used for the structural screening of compound libraries, typically containing thousands of compounds.  

Coordinated by Instruct-ERIC, the EU-funded project Fragment-Screen will now take the next step. It will improve current bottlenecks in signal-to-noise (NMR), automation and data analysis (X-ray), and general applicability of cryo-electron microscopy (cryo-EM) for high-throughput processes. It will also help make data analysis coherent over different methodological approaches. Mass spectrometry will be implemented for the first time to provide highly valuable cross-validation technology. 

Harald Schwalbe, Instruct-ERIC Director, said, “I consider the Fragment-Screen project to transform fragment-based drug discovery. Within this, we could successfully bring together not only structural biologists and medicinal chemists, but also major European technology organisations, as well as companies in the rapidly growing field of artificial intelligence. At the end of the project, the process of drug development will be substantially improved.” 

Together with medicinal chemists, structural insight will provide input for the exploitation of artificial intelligence methodologies, ultimately steering hit-to-lead optimisation programs in drug development. 

The research infrastructures central to the project are: 

Additionally, a leading machine learning group SciML and seven industry partners are involved, providing experience. They will co-develop instrumentation and procedures with other partners to remove key bottlenecks that appear in the drug discovery process.

These industrial partners include: 

This press release was original published on Instruct-ERIC website

EMBL’s involvement in the Fragment-Screen project

EMBL Grenoble and EMBL-EBI are partners of the Fragment-Screen project. They will bring their expertise on several fronts: X-ray fragment screening, cryo-EM technology development, data management for Fragment Based Drug Design (FBDD), technology transfer, validation and commercialisation of new technologies, and synergies between academia and industry.

EMBL Grenoble will be leading the improvement of instrumental hardware and methodologies in X-ray fragment screening and the development of technologies for automated sample preparation of cryo-EM fragment screening campaigns. EMBL Grenoble will be also actively involved in the validation of newly developed technologies through internal and external projects, and in technology transfer and commercialisation of these. These activities will be done in collaboration with European SMEs with an impact on drug design applications: EMBL Grenoble’s industry partner ARINAX and EMBL Grenoble spin-off ALPX.

EMBL-EBI will bring its expertise in data management and, together with EMBL Grenoble and other instruct partners, will ensure an open and FAIR repository for X-ray-based FBDD. It will also contribute to the development of cryo-EM data deposition. Additionally, EMBL-EBI will be involved in exploring synergies between academia and industry in fragment-based drug design.

What is Fragment Based Drug Discovery (FBDD)?

FBDD is a specific method used in the drug discovery process to identify compounds that might have pharmaceutical value. This strategy looks for small and simple molecules (fragments) binding to biological targets, and enables scientists to screen a wide chemical space with a low number of compounds. The fragment hits are then grown and optimised to bind their targets with higher affinity by combining structural analysis and medicinal chemistry.

Tags: artificial intelligence, bioinformatics, cryo-em, CrystalDirect, drug discovery, embl-ebi, grenoble, innovation, instrumentation, open data, structural biology, technology transfer, x-ray crystallography


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