A resource to empirically establish drug exposure records directly from untargeted metabolomics data
Abstract
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 participants in a human immunodeficiency virus (HIV) cohort based on detected drug exposures. We uncover drug-associated alterations in microbiota-derived N -acyl lipids that are not captured when stratifying by self-reported medication use. Overall, GNPS Drug Library provides a scalable resource for empirical drug screening in clinical, nutritional, environmental, and other research disciplines, facilitating insights into the ecological and health consequences of drug exposures. While not intended for immediate clinical decision-making, it supports data-driven exploration of drug exposures where traditional records are limited or unreliable.
Article Details
Authors (59)
Haoqi Nina Zhao
Kine Eide Kvitne
Corinna Brungs
Siddharth Mohan
Vincent Charron-Lamoureux
Wout Bittremieux
Runbang Tang
Robin Schmid
Santosh Lamichhane
Shipei Xing
Yasin El Abiead
Mohammadsobhan S. Andalibi
Helena Mannochio-Russo
Madison Ambre
Nicole E. Avalon
Center for Marine Biotechnology and Biomedicine, Scripps Institution of Oceanography
MacKenzie Bryant
Lindsey A. Burnett
Andrés Mauricio Caraballo-Rodríguez
Martin Casas Maya
Loryn Chin
Lluís Corominas
Ronald J. Ellis
Donald Franklin
Sagan Girod
Paulo Wender P. Gomes
Lauren Hansen
Robert K. Heaton
Jennifer E. Iudicello
Alan K. Jarmusch
Lora Khatib
Scott Letendre
Sarolt Magyari
Daniel McDonald
Ipsita Mohanty
Andrés Cumsille
David J. Moore
Prajit Rajkumar
Dylan H. Ross
Harshada Sapre
Mohammad Reza Zare Shahneh
Ruben Gil-Solsona
Sydney P. Thomas
Caitlin Tribelhorn
Helena M. Tubb
Corinn Walker
Crystal X. Wang
Jasmine Zemlin
Simone Zuffa
David S. Wishart
Pablo Gago-Ferrero
Rima Kaddurah-Daouk
Mingxun Wang
Manuela Raffatellu
Division of Host-Microbe Systems and Therapeutics, Department of Pediatrics
Karsten Zengler
Department of Pediatrics, University of California
Tomáš Pluskal
Libin Xu
Rob Knight
Department of Pediatrics
Shirley M. Tsunoda
Pieter C. Dorrestein
Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego