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Protein Docking

Ligand-Protein Docking

  • AutoDock: rapid automated docking of flexible ligands to macromolecules, with estimated free energies of binding and genetic algorithm-based searching.
  • Vina: new program for fast receptor-ligand docking and affinity prediction
  • AutoDockTools (ADT) is a GUI that can be used to set up dockings, as well as view and analyze the results.
  • PyRx: Virtual Screening software that can be used to screen libraries of compounds against potential drug targets.

Protein-Protein Docking

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