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Analytical Chemistry

Working Paper

Mass Spectrometry-Based Identification of Ortho-, Meta- and Paraisomers Using Infrared Ion Spectroscopy

Rianne E. van Outersterp, Jonathan Martens, Giel Berden, Valerie Koppen, Filip Cuyckens, Jos Oomens

Version 1 posted 20 February 2020

1,702

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1

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Biological and Medicinal Chemistry

Working Paper

FAME.AL: Site-of-metabolism prediction with active learning

Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Giulio Vistoli, Thierry Langer, Filip Miljković, Johannes Kirchmair

Version 1 posted 03 October 2023

390

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Theoretical and Computational Chemistry

Working Paper

aweSOM: a GNN-based Site-of-Metabolism Predictor with Aleatoric and Epistemic Uncertainty Estimation

Roxane Axel Jacob, Oliver Wieder, Ya Chen, Angelica Mazzolari, Andreas Bergner, Klaus-Juergen Schleifer, Johannes Kirchmair

Version 3 posted 08 April 2025

437

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Biological and Medicinal Chemistry

Working Paper

Fluoroalkylation of Dextromethorphan Improves CNS Exposure and Metabolic Stability

Jacob Sorrentino, Ryan Altman

Version 1 posted 28 April 2021

706

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Analytical Chemistry

Working Paper

Targeted small molecule identification using heartcutting liquid chromatography–infrared ion spectroscopy

Rianne E. van Outersterp, Jitse Oosterhout, Christoph R. Gebhardt, Giel Berden, Udo F.H. Engelke, Ron A. Wevers, Filip Cuyckens, Jos Oomens, Jonathan Martens

Version 1 posted 25 October 2022

190

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Catalysis

Working Paper

Human Carboxylesterase 2 in Cocaine Metabolism

Pedro R. Figueiredo, Ricardo D. González, Alexandra T.P. Carvalho

Version 1 posted 11 October 2021

320

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Analytical Chemistry

Working Paper

Identification of drug metabolites with infrared ion spectroscopy – application to midazolam in vitro metabolism

Rianne van Outersterp, Jonathan Martens, Giel berden, Arnaud Lubin, Filip Cuyckens, Jos Oomens

Version 1 posted 26 October 2022

209

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Biological and Medicinal Chemistry

Working Paper

Metabolite Identification Data in Drug Discovery: Data Generation and Trend Analysis

Marie Ahlqvist, Isabella Bonner Karlsson, Anja Ekdahl, Cecilia Ericsson, Ulrik Jurva, Filip Miljković, Ya Chen, Susanne Winiwarter

Version 1 posted 15 May 2025

12

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Biological and Medicinal Chemistry

Working Paper

Fluorescein Diacetate (FDA) Should Not Be Used to Study Human Carboxylesterase 2 (CES2) in Complex Biological Systems Without Validation

Carolyn J. Karns, Anchal Singh, Makenzie R. Walk, Emmanuel Adusah, Alyssa M. Pearson, Michael W. Beck

Version 2 posted 28 January 2025

222

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Organic Chemistry

Working Paper

The Synthesis of 1beta-Hydroxytestosterone, a Testosterone Metabolite of Xenobiotic Human Cytochrome P450 Enzymes from a Borylation of Androsta-1,4-diene-3,17-dione

Anna Elizondo, Hadi Arman, Francis Yoshimoto

Version 1 posted 05 May 2025

150

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Refine Search

10 results in Drug metabolism in Keywords: Drug metabolism

Mass Spectrometry-Based Identification of Ortho-, Meta- and Paraisomers Using Infrared Ion Spectroscopy

FAME.AL: Site-of-metabolism prediction with active learning

aweSOM: a GNN-based Site-of-Metabolism Predictor with Aleatoric and Epistemic Uncertainty Estimation

Fluoroalkylation of Dextromethorphan Improves CNS Exposure and Metabolic Stability

Targeted small molecule identification using heartcutting liquid chromatography–infrared ion spectroscopy

Human Carboxylesterase 2 in Cocaine Metabolism

Identification of drug metabolites with infrared ion spectroscopy – application to midazolam in vitro metabolism

Metabolite Identification Data in Drug Discovery: Data Generation and Trend Analysis

Fluorescein Diacetate (FDA) Should Not Be Used to Study Human Carboxylesterase 2 (CES2) in Complex Biological Systems Without Validation

The Synthesis of 1beta-Hydroxytestosterone, a Testosterone Metabolite of Xenobiotic Human Cytochrome P450 Enzymes from a Borylation of Androsta-1,4-diene-3,17-dione

10 results in Keywords: Drug metabolism