Machine Learning–Based QSAR Screening of Natural Product and ZINC Libraries Uncovers Stable BACE-1 Inhibitors Validated by Gaussian Accelerated Molecular Dynamics (GaMD) Simulations
Beta-site amyloid precursor protein cleaving enzyme 1 (BACE-1) plays a central role in amyloid-β production and remains an important therapeutic target for Alzheimer’s disease. This study developed an integrated quantitative structure–activity relationship and molecular dynamics (QSAR–MD) framework to identify promisin...