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Small molecule ligand docking in RosettaDock-4.0

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Small molecule ligand docking in RosettaDock-4.0

Is RosettaDock able to perform small molecule docking to protein? I have a PDB file containing a small molecule with the exepcted 'HETATM' record and containing the protein chains I'd like to dock it to labeled with the expected 'ATOM' record. It looks like RosettaDock-4.0 doesn't recognize HETATM records as selectable chains to perform docking with. 



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Thu, 2023-03-02 09:35

RosettaDock is really built around protein-protein docking. If you want to dock a small molecule to a protein, you would want to use RosettaLigand. See for the ROSIE application.

Thu, 2023-03-02 09:37