GNPS Drug Library spectral files and metadata

Global Natural Product Social Molecular Networking (GNPS) Drug Library: a centralized collection of reference spectra for drugs and their metabolites/analogs along with structured pharmacologic metadata including exposure source, pharmacologic class, therapeutic indication, and mechanism of action. 

Two MS/MS reference libraries: 

GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf: Reference spectra for drugs and drug metabolites collected from the GNPS Spectral Library and MSnLib.

GNPS_Drug_Library_Spectra_Drug_Analogs.mgf: MS/MS spectra analogs of drugs in publicly accessible untargeted metabolomics data derived from spectral alignment strategies.

Two metadata files:

GNPS_Drug_Library_Metadata_Drugs.csv: Controlled-vocabulary pharmacologic metadata on the drugs. 

GNPS_Drug_Library_Metadata_Drug_Analogs.csv: Metadata on the drug analogs, including connections to parent drugs, mass offsets, and pharmacologic metadata based on the parent drugs.

Publication:

https://www.biorxiv.org/content/10.1101/2024.10.07.617109v1