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Introducing a CATALYST to Accelerate Native Affinity Selection Mass Spectrometry.

Jonathan Eisert1, Edvaldo Vasconcelos Soares Maciel1, Roman Grigoriev2

  • 1Department of Chemistry, Clemens-Schöpf-Institute of Chemistry and Biochemistry, Technical University of Darmstadt, Peter-Grünberg-Strasse 4, Darmstadt 64287, Germany.

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Summary
This summary is machine-generated.

We developed CATALYST, a new software tool for analyzing multiplexed affinity selection mass spectrometry data. This open-source package rapidly identifies protein-binding ligands from complex samples, accelerating drug discovery and biochemical research.

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Area of Science:

  • Biochemistry
  • Analytical Chemistry
  • Computational Biology

Background:

  • Multiplexed affinity selection electrospray mass spectrometry (MS) enables simultaneous measurement of ligand pools.
  • Higher resolving power is needed for detecting protein-bound ligands, often requiring gas-phase ejection for high mass accuracy.
  • Manual analysis of extracted ion chromatograms (EICs) for ligand identification is laborious and time-consuming.

Purpose of the Study:

  • To develop an automated software solution for analyzing multiplexed affinity selection MS data.
  • To accelerate the identification of protein-binding ligands from large compound libraries.
  • To enable both targeted and untargeted analysis of ligand-protein interactions.

Main Methods:

  • Development of CATALYST (Computer-Assisted Time Alignment for Ligand Yield and Screening Tool), an open-source software package.
  • Implementation of statistical tests to correlate EICs and identify protein-binding ligands.
  • Automated data processing for targeted and untargeted affinity selection MS experiments.

Main Results:

  • CATALYST performs data analysis in seconds, significantly reducing processing time.
  • The software accurately correlates EICs to identify protein-binding ligands.
  • Visualizations are generated to aid in the interpretation of results.

Conclusions:

  • CATALYST greatly accelerates affinity selection mass spectrometry workflows.
  • The software provides a robust and efficient method for identifying potential drug candidates.
  • CATALYST democratizes advanced MS data analysis through its open-source availability.