Yi Bai

Machine Learning–Based QSAR Screening of Natural Product and ZINC Libraries Uncovers Stable BACE-1 Inhibitors Validated by Gaussian Accelerated Molecular Dynamics (GaMD) Simulations

An integrated quantitative structure–activity relationship and molecular dynamics (QSAR–MD) framework to identify promising BACE-1 inhibitor candidates emerged as the leading computational candidate, although experimental validation, selectivity profiling, and ADMET assessment remain necessary.