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ccsb-scripps / AutoDock-Vina

AutoDock Vina
http://vina.scripps.edu
Apache License 2.0
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Can Autodock Vina perform Constraint Docking? #288

Closed shienliu closed 6 months ago

shienliu commented 6 months ago

I am attempting to use Autodock Vina for molecular docking, and I would like to constrain a core of a small molecule within a binding pocket while allowing the rest of the molecule to undergo conformational search. Does Autodock Vina have a feature or method to achieve this?

rwxayheee commented 6 months ago

Hi @shienliu According to #280 , #152 and #121 , you can perform Anchored docking with AutoDock-GPU

shienliu commented 6 months ago

Thanks, Amy. I will try.