MetIDfyR: An Open-Source R Package to Decipher Small-Molecule Drug Metabolism through High-Resolution Mass Spectrometry

With
recent advances in analytical chemistry, liquid chromatography
high-resolution tandem mass spectrometry (LC-HRMS/MS) has become an
essential tool for metabolite discovery and detection. Even if most
of the common drug transformations have already been extensively described,
manual search of drug metabolites in LC-HRMS/MS datasets is still
a common practice in toxicology laboratories, complicating metabolite
discovery. Furthermore, the availability of free open-source software
for metabolite discovery is still limited. In this article, we present
MetIDfyR, an open-source and cross-platform R package for in silico
drug phase I/II biotransformation prediction and mass-spectrometric
data mining. MetIDfyR has proven its efficacy for advanced metabolite
identification in semi-complex and complex mixtures in in vitro or
in vivo drug studies and is freely available at github.com/agnesblch/MetIDfyR.