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Related Experiment Videos

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source.

Alice Douangamath1, Ailsa Powell1, Daren Fearon1

  • 1Diamond Light Source Ltd, Harwell Science and Innovation Campus; Research Complex at Harwell, Harwell Science and Innovation Campus.

Journal of Visualized Experiments : Jove
|June 14, 2021
PubMed
Summary

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Fragment-based drug discovery utilizes X-ray crystallography fragment screening (XChem) to identify weak binders for drug development. This sensitive method provides crucial structural insights for designing potent drug candidates from initial hits.

Area of Science:

  • Structural Biology
  • Drug Discovery
  • Biochemistry

Background:

  • Fragment-based drug discovery (FBDD) requires sensitive screening methods to identify weak interactions of small compounds.
  • Protein crystallography is a gold-standard technique for FBDD but historically challenging for primary screening.
  • X-ray crystallography fragment screening (XChem) emerged to address these challenges.

Purpose of the Study:

  • To establish and validate a large-scale crystallographic fragment screening facility (XChem).
  • To streamline the entire process from crystal generation to data deposition.
  • To provide accessible screening services for academic and industrial users.

Main Methods:

  • Development of streamlined sample preparation and fragment libraries.

Related Experiment Videos

  • Automation and enhancement of the I04-1 beamline for unattended data collection.
  • Implementation of advanced data management, analysis, and hit identification tools.

    • Main Results:

    • XChem facility established for large-scale crystallographic fragment screening.
    • Routine application to over a hundred diverse therapeutic targets.
    • Effective identification of weak binders with a 1%-30% hit rate, providing structural information.

    Conclusions:

    • XChem is a robust facility enabling efficient fragment screening and structure-based drug design.
    • The method provides high-quality starting points for drug development and structural insights.
    • Demonstrated resilience through continued screening during the COVID-19 pandemic.