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, Wayne W. Sharp, Emmanuel D. Revellame, Rafael A. Hernandez, William E. Holmes, Mark E. Zappi
This study uses DiffDock to predict molecular docking affinity of PFAs to human blood proteins, offering a faster alternative to traditional chemical analysis.
bioRxiv · Aug 3, 2023 · PreprintBioinformatics