Virtual Screening Identifies a Novel KEAP1 Inhibitor with Potential for Neurodegenerative Disease Therapy
A recent study led by Professor Dr. Murad Hossain and published in PLOS ONE (February 2, 2026) reports the discovery of a novel KEAP1 inhibitor using an integrated computational drug discovery workflow combining virtual screening, molecular docking, molecular dynamics (MD) simulations, and free energy calculations.