Research Highlights

A hybrid AI and molecular simulation approach has identified four promising RIPK1 inhibitors from marine natural products. By integrating machine learning, docking, and molecular dynamics, the study highlights new candidates targeting necroptosis—opening potential therapeutic avenues for neurodegenerative diseases, inflammation, and cancer.

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.