Choice of binding site or whole protein docking?

[Tonylac77]

Hi,

I was wondering if it was possible to select a specific binding site with this software or if it is limited to whole protein docking. Thanks for your insight.

Cheers,

Tony

[luwei0917]

yes. you can specific the binding site. (for example changing "pocket_coms = pocket[['center_x', 'center_y', 'center_z']].values" to the pocket you specified in line 23 of https://github.com/luwei0917/TankBind/blob/main/examples/prediction_example_using_PDB_6hd6.ipynb