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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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xenobiotic metabolism

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3 results in Keywords: xenobiotic metabolism

Theoretical and Computational Chemistry

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

456

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Biological and Medicinal Chemistry

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

404

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Theoretical and Computational Chemistry

Automated Annotation of Sites of Metabolism from Biotransformation Data

Roxane Axel Jacob, Angelica Mazzolari, Johannes Kirchmair

Version 2 posted 09 April 2025

215

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