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 protein targets. FBDD already has a proven track record of drug generation, with FDA approval given in several cases. Up to now, NMR and crystallography are used for the structural screening of compound libraries typically containing 1000s 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 of data analysis (X-ray), and general applicability of cryo-EM for high-throughput. 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 exploitation of artificial intelligence methodologies, ultimately to steer hit-to-lead optimisation programs in drug development.
The research infrastructures central to the project are:
- Instruct-ERIC (Coordinator): Structural Biology
- EU-OPENSCREEN ERIC: Chemical Biology
- ELIXIR: Data Resources for Life Science
- ESRF: European Synchrotron
- European Molecular Biology Laboratory (EMBL)
- Diamond Light Source
Additionally, a leading machine learning group SciML and seven industry partners are involved, providing experience and will co-develop instrumentation and procedures with other partners to remove key bottlenecks that appear in the drug discovery process.
These industrial partners include:
- Bruker Biospin GMBH
- Astex Therapeutics
- ALPX SAS
- FEI Electron Optics BV
- IBM Research