Development of a Novel CYP3A4 Classifier Model via Site of Metabolism (SOM)-based Molecular Docking, Multivariate Analysis and Molecular Dynamics of Known Substrates and Inhibitors

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Development of a Novel CYP3A4 Classifier Model via Site of Metabolism (SOM)-based Molecular Docking, Multivariate Analysis and Molecular Dynamics of Known Substrates and Inhibitors

CYP3A4 is a major hepatic enzyme essential for metabolizing diverse chemical entities. The development of CYP3A4 substrate and inhibitor classifier models is a valuable research strategy to prevent toxicokinetics. Currently, no molecular docking model is available to classify the substrates and inhi...

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Bibliographic Details
Published in:	Journal of Computational Biophysics and Chemistry
Main Author:	Ridhwan M.J.M.; Hashim N.A.A.; Kasim N.; Abdullah N.N.; Inayatsyah N.A.; Abid O.; Ismail N.H.; Imran S.
Format:	Article
Language:	English
Published:	World Scientific 2024
Online Access:	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85179061037&doi=10.1142%2fS2737416523500618&partnerID=40&md5=93d0041781a4a6a578ac4888d8971c9b

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