A resource to empirically establish drug exposure records directly from untargeted metabolomics data.

ABSTRACT: Despite extensive efforts, extracting medication exposure information from clinical records remains challenging. To complement this approach, here we show the Global Natural Product Social Molecular Networking (GNPS) Drug Library, a tandem mass spectrometry (MS/MS) based resource designed for drug screening with untargeted metabolomics. This resource integrates MS/MS references of drugs and their metabolites/analogs with standardized vocabularies on their exposure sources, pharmacologic classes, therapeutic indications, and mechanisms of action. It enables direct analysis of drug exposure and metabolism from untargeted metabolomics data, supporting flexible summarization at multiple ontology levels to align with different research goals. We demonstrate its application by stratifying partic

SUBMITTER: Zhao HN 

PROVIDER: S-EPMC12689629 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature