BioinformaticsbioRxivPreprint
Structure-Based and Stability-Validated Prioritization of BACE1 Inhibitors Integrating Meta-Ensemble QSAR and Molecular Dynamics
Tangilal Dihan Chowdhury, Md Ushama Shafoyat, Nayamul Hasan Hemel…·Kaiissar Mannoor
This study develops a computational framework integrating QSAR, molecular docking, and ADMET profiling to prioritize BACE1 inhibitors, identifying seven leads with stable binding and favorable properties.