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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Autori principali:	Dhan Lord B Fortela, Ashley P Mikolajczyk, Miranda R Carnes, Wayne Sharp, Emmanuel Revellame, Rafael Hernandez, William E Holmes, Mark E Zappi
Natura:	Artigo
Lingua:	Inglês
Pubblicazione:	Taylor & Francis Group 2024-01-01
Serie:	BioTechniques
Soggetti:	blood proteins generative artificial intelligence human health molecular docking per- and polyfluoroalkyl substances target-based screening
Accesso online:	https://www.future-science.com/doi/10.2144/btn-2023-0070
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