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, Daiyan Nizam, Jayem Hasan Sajib, Tobibul Islam Toha, Tanvir Ahmed Nyeem, Maisha Farzana, Syed Rashedul Haque, Md Maruf Hasan, Kazy Noor e Alam Siddiquee, 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.
bioRxiv · Apr 10, 2026 · PreprintBioinformatics