M2ara: unraveling metabolomic drug responses in whole-cell MALDI mass spectrometry bioassays.

ABSTRACT:

Summary

Fast computational evaluation and classification of concentration responses for hundreds of metabolites represented by their mass-to-charge (m/z) ratios is indispensable for unraveling complex metabolomic drug actions in label-free, whole-cell Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry (MALDI MS) bioassays. In particular, the identification of novel pharmacodynamic biomarkers to determine target engagement, potency, and potential polypharmacology of drug-like compounds in high-throughput applications requires robust data interpretation pipelines. Given the large number of mass features in cell-based MALDI MS bioassays, reliable identification of true biological response patterns and their differentiation from any measurement artefacts that may be present

SUBMITTER: Enzlein T 

PROVIDER: S-EPMC11601156 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature