Protein-ligand docking via AutoDock Vina

Hi there, I have a list of compounds for docking. How do I concatenate them all together (in SMILES) in a single file? Or else I have to dock one by one? Thank you in advance !!

Hi @zschong,

Have you seen our introductory tutorial on protein-ligand docking? Protein-ligand docking

It explains how to dock a list of compounds to a protein, starting from a list of SMILES, like you describe.

To concatenate multiple SMILES datasets, try searching for a tool like Concatenate datasets.

Best wishes,


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