Predicting Regioselectivity of AO, CYP, FMO, and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning-Reference-Cited by-同舟云学术

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Predicting Regioselectivity of AO, CYP, FMO, and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning

Published:2022-10-14 Issue:20 Volume:65 Page:14066-14081
ISSN:0022-2623
Container-title:Journal of Medicinal Chemistry
language:en
Short-container-title:J. Med. Chem.

Author:

Öeren Mario¹^ORCID,Walton Peter J.¹²,Suri James¹³,Ponting David J.⁴^ORCID,Hunt Peter A.¹^ORCID,Segall Matthew D.¹^ORCID

Affiliation:

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

2. School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K.

3. School of Chemistry, University of St Andrews, North Haugh, St Andrews KY16 9ST, U.K.

4. Lhasa Limited, Granary Wharf House, 2 Canal Wharf, Leeds LS11 5PS, U.K.

Funder

Optibrium Ltd.

Lhasa Ltd.

Publisher

American Chemical Society (ACS)

Subject

Drug Discovery,Molecular Medicine

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.2c01303

Reference111 articles.

1. Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism Using Quantum Mechanical Simulations

2. Predicting Human Drug Glucuronidation Parameters: Application of In Vitro and In Silico Modeling Approaches

3. Recent advances in the prediction of non‐ CYP450 ‐mediated drug metabolism

4. Use of Density Functional Calculations To Predict the Regioselectivity of Drugs and Molecules Metabolized by Aldehyde Oxidase

5. Fast Methods for Prediction of Aldehyde Oxidase-Mediated Site-of-Metabolism

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