Predicting molecular docking of per- and polyfluoroalkyl substances to blood protein using generative artificial intelligence algorithm DiffDock

Predicting molecular docking of per- and polyfluoroalkyl substances to blood protein using generative artificial intelligence algorithm DiffDock

This study computationally evaluates the molecular docking affinity of various perfluoroalkyl and polyfluoroalkyl substances (PFAs) towards blood proteins using a generative machine-learning algorithm, DiffDock, specialized in protein–ligand blind-docking learning and prediction. Concerns about the...

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Bibliographic Details
Main Authors: Dhan Lord B Fortela, Ashley P Mikolajczyk, Miranda R Carnes, Wayne Sharp, Emmanuel Revellame, Rafael Hernandez, William E Holmes, Mark E Zappi
Format: Article
Language:English
Published: Future Science Ltd 2024-01-01
Series:BioTechniques
Subjects:
blood proteins
generative artificial intelligence
human health
molecular docking
per- and polyfluoroalkyl substances
target-based screening
Online Access:https://www.future-science.com/doi/10.2144/btn-2023-0070

Internet

https://www.future-science.com/doi/10.2144/btn-2023-0070

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