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Experiences From Developing Software for Large X-Ray Crystallography-Driven Protein-Ligand Studies.

Nicholas M Pearce1, Rachael Skyner2, Tobias Krojer3

  • 1Department of Chemistry and Pharmaceutical Sciences, VU University Amsterdam, Amsterdam, Netherlands.

Frontiers in Molecular Biosciences
|April 28, 2022
PubMed
Summary
This summary is machine-generated.

High-throughput macromolecular crystallography accelerates drug discovery. This review covers advancements in batch processing, structure analysis, and visualization for large-scale protein-ligand studies.

Keywords:
data managementdata presentation and analysisfragment screeningmacromolecular crystallographymulti-state modelling

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Area of Science:

  • Structural Biology
  • Biochemistry
  • Drug Discovery

Background:

  • Macromolecular X-ray crystallography throughput has increased significantly.
  • Advancements include intense X-ray sources, fast detectors, and automation.
  • Dedicated centers now process hundreds of datasets daily for fragment screening.

Purpose of the Study:

  • To review developments in software and algorithms for large-scale protein-ligand studies.
  • To discuss implications of new methodologies on structure determination and analysis.
  • To highlight new methods for presenting and analyzing structural data.

Main Methods:

  • Review of software developments for batch data processing.
  • Discussion of methodological changes in analysis, modeling, refinement, and deposition.
  • Highlighting new developments in presentation and analysis of structural data collections.

Main Results:

  • Increased experimental efficiency in crystallography.
  • Need for attention to software and algorithmic aspects.
  • Changes in established paradigms for structure determination and analysis.

Conclusions:

  • Software and algorithmic advancements are crucial for large-scale protein-ligand studies.
  • New methodologies require adaptation in mindset for researchers and users.
  • Future developments will focus on enhanced data presentation and analysis.