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Other than the library size, are there any other major factors that influence the docking time?


It is not possible to determine how long a ligand or set of ligands will take to dock as this is dependent on, but not limited to, the following:

  • the size of the defined binding site
  • the size and flexibility of the ligand(s)
  • the computer speed
  • the GOLD configuration (e.g. docking runs that allow for flexible side chains or explicit water molecules will take longer)
  • the number of GA runs per ligand
  • whether or not "allow early termination" is switched on
  • the chosen GA parameters​