Choice of binding site or whole protein docking?

HannesStark / EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

MIT License

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Choice of binding site or whole protein docking? #48

Closed Tonylac77 closed 1 year ago

Tonylac77 commented 2 years ago

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

HannesStark commented 1 year ago

It is limited to whole protein docking. You could retrain a model that always only takes the pocket as input, but it is not clear how well that works.