Receptor and ligand Conformations Dictate Docking Success: Insights from Physics-Based and Data-Driven Redocking and Cross-docking Studies on the Binding Pose Prediction for ligands on Alzheimer’s Disease Targets

Abstract excerpt

<title>Abstract</title> <p>A key challenge in structure-based drug discovery is accurately predicting protein-ligand binding due to the complex interplay between receptor flexibility, ligand conformational diversity, and the limitations of current sampling and scoring methods. In this study, we employed standardised redocking and cross-docking protocols to compare traditional physics-based docking tools (AutoDock...

Topics

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• Drug Design
• Drug Discovery
• In Vitro Techniques
• Ligands
• Molecular Dynamics Simulation
• Monoclonal and Polyclonal Antibodies Research
• Protein Structure and Dynamics
• RNA and protein synthesis mechanisms

Identifiers and source

Literature Corpus work

87d1b5f5-ef46-5c23-9c1d-0f67594c35ca

DOI

10.21203/rs.3.rs-9441998/v1