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

2026-08-07

Abstract excerpt

<title>Abstract</title> <p>Beta-site amyloid precursor protein cleaving enzyme 1 (BACE-1) plays a central role in amyloid-β production and remains a central therapeutic target in Alzheimer’s disease. In this study, an integrated quantitative structure activity relationship and molecular dynamics (QSAR–MD) framework was developed to identify novel and structurally stable BACE-1 inhibitors. A curated dataset of 1,5...

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Literature Corpus work: 89457beb-6aa2-5f93-a43e-bbac4c89465d
DOI: 10.21203/rs.3.rs-9817007/v1

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