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deepmodeling / Uni-Mol

Official Repository for the Uni-Mol Series Methods
MIT License
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Details about molecular docking protocols #86

Open 1874Mercury opened 1 year ago

1874Mercury commented 1 year ago

Thanks for your interesting work! Can you provide more details about the docking protocols of the molecular docking software mentioned in your paper (e.g. Autodock Vina, Vinardo, Smina)? I would like to know how you generate the input ligand conformation for docking, and whether the final result is statistics of best poses or top scored poses?

ZhouGengmo commented 1 year ago

Got it. We will soon release the code that process the data.