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Evaluating Performance of Rigid and Flexible Docking Strategies for BACE1 Complexes: A Comparative Study of Physics-based and AI-Driven Docking Methods

2025-11-18

Abstract excerpt

<title>Abstract</title> <p>Beta-site amyloid precursor protein cleaving (BACE1) enzyme 1 is a critical therapeutic target in Alzheimer’s disease, yet its dynamic active site poses significant challenges for accurate binding pose prediction for small molecules. This study benchmarked physics-based, deep learning-based, and generative molecular docking tools for binding pose prediction using both rigid and flexible...

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Literature Corpus work: 6ffe2f50-a5f7-5061-8f1b-cc35aee04c3c
DOI: 10.21203/rs.3.rs-7778725/v1

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