Targeting the intrinsically disordered AR-NTD through a machine learning-based enhanced sampling workflow
An integrated computational workflow that combines enhanced sampling techniques and machine learning collective variables to identify druggable conformations of the AR-NTD and elucidate the binding mechanism of its modulator, EPI-002 is introduced.
Kai Zhu, Huating Wang, Jin-Tu Zhang et al.
· Nature Communications · 0 citations