Predicting Molecular Docking Affinity of Per- and Polyfluoroalkyl Substances (PFAs) Towards Human Blood Proteins Using Generative AI Algorithm DiffDock
Dhan Lord B. Fortela,
Ashley P. Mikolajczyk,
Miranda R. Carnes
et al.
Abstract:This study computationally evaluates the molecular docking affinity of various perfluoroalkyl and polyfluoroalkyl substances (PFAs) using a generative machine learning algorithm, DiffDock, specialized in protein-ligand blind-docking learning and prediction. Concerns about the chemical pathways and accumulation of PFAs in the environment and eventually in human body has been rising due to empirical findings that levels of PFAs in human blood has been rising. Though there is currently a heightened need to unders… Show more
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