The current role and evolution of X-ray crystallography in drug discovery and development.

Journal: Expert opinion on drug discovery
Published Date: Aug 17, 2023

Abstract

INTRODUCTION: Macromolecular X-ray crystallography and cryo-EM are currently the primary techniques used to determine the three-dimensional structures of proteins, nucleic acids, and viruses. Structural information has been critical to drug discovery and structural bioinformatics. The integration of artificial intelligence (AI) into X-ray crystallography has shown great promise in automating and accelerating the analysis of complex structural data, further improving the efficiency and accuracy of structure determination.

Authors

  • Vanessa Bijak
    Department of Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, VA, USA.
  • Michal Szczygiel
    Department of Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, VA, USA.
  • Joanna Lenkiewicz
    Department of Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, VA, USA.
  • Michal Gucwa
    Department of Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, VA, USA.
  • David R Cooper
    Department of Molecular Physiology and Biological Physics, University of Virginia, Charlottesville, VA, USA.
  • Krzysztof Murzyn
    Department of Computational Biophysics and Bioinformatics, Jagiellonian University, Krakow, Poland.
  • Wladek Minor
    Department of Molecular Physiology and Biological Physics, University of Virginia, 1340 Jefferson Park Avenue, Charlottesville, VA, 22908, USA. wladek@iwonka.med.virginia.edu.

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