Development and Experimental Validation of Regularized Machine Learning Models Detecting New, Structurally Distinct Activators of PXR

Development and Experimental Validation of Regularized Machine Learning Models Detecting New, Structurally Distinct Activators of PXR

The pregnane X receptor (PXR) regulates the metabolism of many xenobiotic and endobiotic substances. In consequence, PXR decreases the efficacy of many small-molecule drugs and induces drug-drug interactions. The prediction of PXR activators with theoretical approaches such as machine learning (ML)...

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Bibliographic Details
Main Authors: Steffen Hirte, Oliver Burk, Ammar Tahir, Matthias Schwab, Björn Windshügel, Johannes Kirchmair
Format: Article
Language:English
Published: MDPI AG 2022-04-01
Series:Cells
Subjects:
pregnane X receptor
activators
machine learning
regularization
virtual screening
Online Access:https://www.mdpi.com/2073-4409/11/8/1253

Internet

https://www.mdpi.com/2073-4409/11/8/1253

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