Combining Machine Learning and Molecular Dynamics to Predict P-Glycoprotein Substrates
Author:
Affiliation:
1. Laboratory of Physical Chemistry, ETH Zurich, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland
2. Neuroscience Discovery, Medicinal Chemistry, AbbVie Deutschland GmbH & Co KG, Knollstrasse, 67061 Ludwigshafen, Germany
Funder
Eidgen?ssische Technische Hochschule Z?rich
AbbVie Deutschland
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00525
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1. Mechanistic diversity in ATP-binding cassette (ABC) transporters
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3. Multidrug-resistance gene (P-glycoprotein) is expressed by endothelial cells at blood-brain barrier sites.
4. The Role of Drug Transporters at the Blood-Brain Barrier
5. Blood-brain barrier function of P-glycoprotein
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