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Autodock Vina PDBQT generation

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  • S
    S
    Serena
    wrote on last edited by
    #1

    Hi, I am using the Autodock Vina extension and I was wondering how input files (both for receptor and ligands) are converted in PDBQT format before docking. Thanks a lot!

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    • DmitriyMarinD
      DmitriyMarinD
      DmitriyMarin
      wrote on last edited by
      #2

      Dear @Serena ,
      The AutoDock Vina Extended module generates PBDQT files for you based on the chosen receptor[s] and ligand[s] and their flexibility (rotatable bonds).

      Dmitriy,
      The SAMSON Team, https://s-c.io

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      • S
        S
        Serena
        wrote on last edited by
        #3

        Dear Dmitriy,
        I was more thinking about the conversion procedure specifically (e.g., openbabel). Thank you!

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        • DmitriyMarinD
          DmitriyMarinD
          DmitriyMarin
          wrote on last edited by
          #4

          Dear @Serena ,
          No, we do not use Open Babel or anything else for that. It is done by the AutoDock Vina Extended module.

          Dmitriy,
          The SAMSON Team, https://s-c.io

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