Can Autodock vina deal with protonated amines?

10 April 2024 1 6K Report

If so, do the input ligands need to be protonated with SMILES strings?

Yes, and yes. You would have to provide which protonation state of your ligand from SMILES -> convert to 3D -> convert to pdbqt.

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Could you please delete the account?

Jianwei Sun PhD Moffitt Cancer Center United States

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