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$X-ray Diffraction of Biological Samples$ 01:10

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Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Workflow and Tools for Crystallographic Fragment Screening at the Helmholtz-Zentrum Berlin

Published on: March 3, 2021

Different applications and differentiated libraries for crystallographic fragment screening.

Jessica Watt¹, Mathew P Martin¹, Jane A Endicott¹

¹Newcastle University Centre for Cancer, Translational and Clinical Research Institute, Newcastle University, Paul O'Gorman Building, Newcastle Upon Tyne, NE2 4HH, UK; Cancer Research Horizons Therapeutic Innovation, Newcastle Drug Discovery Group, Translational and Clinical Research Institute, Newcastle University, Paul O'Gorman Building, Newcastle Upon Tyne, NE2 4HH, UK.

Current Opinion in Structural Biology

|January 19, 2025

Summary

Fragment screening using macromolecular X-ray crystallography is a powerful tool for drug discovery. This technique enables the identification and characterization of small molecule fragments for various applications.

Keywords:

Assessing druggability Fragment libraries Fragment-based drug discovery Identifying functional hotspots X-ray crystallography

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Area of Science:

Biochemistry
Structural Biology
Drug Discovery

Background:

Macromolecular X-ray crystallography is a key technique for structural determination.
Fragment screening involves analyzing the binding of small molecules to biological targets.
Low-affinity fragments are crucial starting points in drug development.

Purpose of the Study:

To review the utility of fragment screening in drug discovery.
To explore the potential of fragment screening in discovery science.
To discuss various types of fragment libraries.

Main Methods:

Utilizing macromolecular X-ray crystallography for fragment screening.
Characterizing the binding of small, low-affinity chemical fragments.
Compiling and analyzing diverse fragment libraries.

Main Results:

Fragment screening effectively detects and characterizes small molecule binding.
The technique holds significant potential for advancing discovery science.
Various distinct types of fragments can be incorporated into screening libraries.

Conclusions:

Macromolecular X-ray crystallography-based fragment screening is valuable for drug discovery.
Fragment screening offers broad applications beyond traditional drug development.
The strategic design of fragment libraries enhances screening efficiency.