I am currently working on a multiple ligand docking project using PyRx (particularly the Multipack Screening tool), and I have several questions regarding the proper preparation and workflow. I have following points:

  • Ligand and Protein Preparation: What are the best practices for preparing ligands and proteins before docking? Is it necessary to convert ligands into a specific format such as Mol2 before importing into PyRx?
  • Ligand Import Strategy: Should ligands be added one by one or imported all at once? Will there be any difference in docking accuracy or analysis depending on how ligands are added
  • Macromolecule Handling in PyRx: Does PyRx allow preparation of macromolecules (proteins), or is this step better handled externally using tools like AutoDock Tools or Chimera? What is the recommended format for protein input (PDB or PDBQT), and what are the key differences between them?
  • Multiple Ligands, Single Protein Workflow: When working with many ligands against a single protein target, what is the best strategy for organizing and managing the docking workflow in PyRx?
  • Post-Docking Analysis: After docking is completed, what are the best practices for analyzing and interpreting the results to identify the best binding ligands? Are there specific metrics (e.g., binding affinity, RMSD, binding pose) that should be prioritized?
  • Thank you so much your kind recommendations for tutorials or publications that clearly outline a complete workflow would also be appreciated.

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