American Chemical Society
ac0c02281_si_001.pdf (226.94 kB)

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

Download (226.94 kB)
journal contribution
posted on 2020-09-27, 23:13 authored by Vivian Delcourt, Agnès Barnabé, Benoit Loup, Patrice Garcia, François André, Benjamin Chabot, Stéphane Trévisiol, Yves Moulard, Marie-Agnès Popot, Ludovic Bailly-Chouriberry
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