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FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.

Gustavo M A Lima1, Elmir Jagudin1, Vladimir O Talibov1

  • 1BioMAX, MAX IV Laboratory, Fotongatan 2, 224 84 Lund, Sweden.

Acta Crystallographica. Section D, Structural Biology
|June 2, 2021
PubMed
Summary

Crystallographic fragment screening (CFS) is key for drug discovery. A new web tool, FragMAXapp, manages complex CFS data analysis, streamlining research at large facilities.

Keywords:
drug discoveryfragment screeningfragment-based lead discoveryhigh-throughput data analysisprotein crystallography

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Area of Science:

  • Structural biology
  • Drug discovery
  • Computational chemistry

Background:

  • Crystallographic fragment screening (CFS) is a vital technique in early-stage drug discovery.
  • Advances in automation have shifted the bottleneck in CFS from data collection to data analysis and management.
  • Handling complex data from multiple processing and refinement methods requires sophisticated solutions.

Purpose of the Study:

  • To introduce FragMAXapp, a novel web-based tool for managing crystallographic fragment screening projects.
  • To address the challenges of organizing and analyzing large-scale CFS data.
  • To enable researchers to focus on scientific insights rather than software intricacies.

Main Methods:

  • Development of FragMAXapp as a web application.
  • Integration with the computing infrastructure of large-scale facilities like MAX IV Laboratory.
  • Utilizing multiple methods for data processing, refinement, and ligand searching.

Main Results:

  • FragMAXapp effectively manages CFS projects.
  • The tool simplifies the organization and analysis of complex screening data.
  • Researchers can access the application from any location.

Conclusions:

  • FragMAXapp provides a sophisticated solution for CFS project management.
  • The tool enhances research efficiency by automating data handling and analysis.
  • It supports drug discovery efforts by facilitating the interpretation of fragment screening results.