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Articles

Simulation and Machine Learning Assessment of P-Glycoprotein Pharmacology in the Blood-Brain Barrier: Inhibition and Substrate Transport

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By Christian Jorgensen, Elizabeth Oliphant, Eduardo Martinez, Eduardo Martínez, Milly Barker
| preprints.org
You are already at the latest version (1) Background: We explore the pharmacology of the P-glycoprotein (P-gp) efflux pump and its role in multidrug resistance; (2) Methods: We use Protein Data Bank (PDB) database mining and an artificial intelligence (AI) model Boltz-2.1.1 developed for simultaneous structure and affinity prediction to explore the multimeric nature of recent P-gp inhibitors.
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