Applicability domain-expansion studies for machine learning models reveal new inhibitors of CYP2B6

CYP2B6 is an important enzyme in the phase 1 metabolism of key pharmaceuticals, and inhibition of this enzyme can lead to adverse drug events. Machine learning models can potentially predict interactions with CYP2B6; however, there is limited data with which to train these models in the public domai...

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Bibliographic Details

Published in:	Drug metabolism and disposition Vol. 53; no. 10; p. 100160
Main Authors:	Vignaux, Patricia A, Harris, Joshua S, Urbina, Fabio, Ekins, Sean
Format:	Journal Article
Language:	English
Published:	Netherlands 01.10.2025
Subjects:	Cytochrome P-450 CYP2B6 - metabolism Humans Machine Learning t-SNE CYP2B6 Applicability domain Drug–drug interaction Machine learning
ISSN:	1521-009X, 1521-009X
Online Access:	Get more information
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