Predicting routes of phase I and II metabolism based on quantum mechanics and machine learning-Reference-Cited by-同舟云学术

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Predicting routes of phase I and II metabolism based on quantum mechanics and machine learning

Published:2023-11-15 Issue: Volume: Page:1-49
ISSN:0049-8254
Container-title:Xenobiotica
language:en
Short-container-title:Xenobiotica

Author:

Öeren Mario¹,Hunt Peter A.¹,Wharrick Charlotte E.¹,Tabatabaei Ghomi Hamed¹,Segall Matthew D.¹

Affiliation:

1. Optibrium Limited, Cambridge Innovation Park, Denny End Road, Cambridge CB25 9GL, UK

Publisher

Informa UK Limited

Subject

Health, Toxicology and Mutagenesis,Pharmacology,Toxicology,Biochemistry,General Medicine

Link

https://www.tandfonline.com/doi/pdf/10.1080/00498254.2023.2284251

Reference72 articles.

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2. Beers JL Fu D Jackson KD. 2021. Cytochrome P450-Catalyzed Metabolism of Cannabidiol to the Active Metabolite 7-Hydroxy-Cannabidiol Drug Metab. Dispos. 49(10):882–891.

3. Cai Y Yang H Li W Liu G Lee PW Tang Y. 2019. Computational prediction of site of metabolism for UGT-Catalyzed reactions. J. Chem. Inf. Model. 59(3):1085–1095.

4. Choi SM Kim Y Lee J Kim JH Lee T Min BS Kim JA Lee S. 2020. Characterization of hydrocoptisonine metabolites in human liver microsomes using a high-resolution quadrupole-orbitrap mass spectrometer. Xenobiotica 50(12):1423–1433.

5. Cruciani G Carosati E De Boeck B Ethirajulu K Mackie C. Howe T Vianello R. 2005. MetaSite: understanding metabolism in human Cytochromes from the perspective of the chemist. J. Med. Chem. 48(22):6970–6979.

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1. Through a computer monitor darkly: artificial intelligence in absorption, distribution, metabolism and excretion science.;Xenobiotica;2023-12-14

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