Is it possible to add a constraint between a ligand and a receptor in a docking study?
Thanks, Jessica
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/cons...
Additionally, if you have enzdes-style constraints (http://www.rosettacommons.org/manuals/archive/rosetta3.3_user_guide/app_...), the non-RosettaScripts ligand docking application (http://www.rosettacommons.org/manuals/archive/rosetta3.3_user_guide/app_...) should be able to handle them when passed with the -enzdes:cstfile flag.
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/cons...
Additionally, if you have enzdes-style constraints (http://www.rosettacommons.org/manuals/archive/rosetta3.3_user_guide/app_...), the non-RosettaScripts ligand docking application (http://www.rosettacommons.org/manuals/archive/rosetta3.3_user_guide/app_...) should be able to handle them when passed with the -enzdes:cstfile flag.