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MetIDfyR, an Open-Source R Package to Decipher Small-Molecule Drugs Metabolism Through High Resolution Mass Spectrometry

preprint
submitted on 26.05.2020, 07:16 and posted on 27.05.2020, 10:30 by Vivian Delcourt, Agnès Barnabé, Benoit Loup, Patrice Garcia, François André, Benjamin Chabot, Stéphane Trévisiol, Yves Moulard, Marie-Agnès Popot, Ludovic Bailly-Chouriberry
After administration to humans or animals, small-molecule drugs most frequently undergo several biochemical transformations by the endogenous enzymatic machinery, called phase I and phase II metabolism. These molecular processes allow organisms to eliminate xenobiotics through modification of their chemical properties and generate metabolites. With recent advances in analytical chemistry, LC-HRMS/MS has become an essential tool for metabolite discovery and detection. Even if most 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, disabling efficient 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 biotransformations prediction and mass-spectrometric data mining. MetIDfyR has proven efficacy for advanced metabolite identification in semi-complex and complex mixtures in in-vitro or in-vivo drug studies and is freely available at https://github.com/agnesblch/MetIDfyR.

History

Email Address of Submitting Author

v.delcourt@lchfrance.fr

Institution

GIE-LCH, Laboratoire des Courses Hippiques, Verrières-le-Buisson, France

Country

France

ORCID For Submitting Author

0000-0002-3840-0400

Declaration of Conflict of Interest

None

Version Notes

Version1_26052020

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