DockWeave builds protein–ligand interaction networks from MD simulations or protein-ligand docking results, highlighting persistent contacts and network hubs.
- Track dynamic interactions
- Compare ligands via contact network metrics
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DockWeave builds protein–ligand interaction networks from MD simulations or protein-ligand docking results, highlighting persistent contacts and network hubs. We automate building kinetic transition network builder to compute inter-molecular interactions between protein chains and ligands.
suman-samantray/DockWeave
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DockWeave builds protein–ligand interaction networks from MD simulations or protein-ligand docking results, highlighting persistent contacts and network hubs. We automate building kinetic transition network builder to compute inter-molecular interactions between protein chains and ligands.
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