AutoDock 4

The AutoDock 4 node enables docking experiments via AutoDock 4.

Options

Settings

Genetic algorithm runs

Defines the specified number of docking runs using the simulated annealing search engine.
(Default: 20)

RMSD cluster tolerance

Set the RMSD threshold (in Å) for joining together multiple docking results and show them as one entry in the list of docked poses.
(Default: 2)

Number of individuals on population

Defines the size of the initial population for the genetic algorithm search.
(Default: 150)

Max. number of energy evaluations

Set the maximum number of energy evaluations performed during each genetic algorithm search run.
(Default: 2 500 000)

Max. number of generations

Set the maximum number of generations simulated during each genetic algorithm search run.
(Default: 27 000)

Active Site Selection

All active sites for which the node should consider the docking process.
(Default: The biggest active site)

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