Constraining a docking study

[Anonymous]

Is it possible to add a constraint between a ligand and a receptor in a docking study?

Thanks,
Jessica

[Anonymous]

Yes. Small ligand docking runs through RosettaScripts, which is constraints-compatible; protein docking runs though the docking mode, which I also believe is compatible with constraints. http://www.rosettacommons.org/manuals/archive/rosetta3.3_user_guide/constraint_file.html

[Anonymous]

Additionally, if you have enzdes-style constraints (http://www.rosettacommons.org/manuals/archive/rosetta3.3_user_guide/app_match_enzdes_cstfile.html), the non-RosettaScripts ligand docking application (http://www.rosettacommons.org/manuals/archive/rosetta3.3_user_guide/app_ligand_dock.html) should be able to handle them when passed with the -enzdes:cstfile flag.

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