Targeting the intrinsically disordered AR-NTD through a machine learning-based enhanced sampling workflow

Nature Communications, Published online: 05 June 2026; doi:10.1038/s41467-026-73863-x In this work, the authors develop a machine learning–based enhanced sampling workflow to target the intrinsically disordered AR-NTD, identifying druggable conformations and enabling transferable modeling of ligand binding for rational drug discovery.