search

HannesStark / EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
MIT License
477 stars 109 forks source link

EquiBind result analysis #51

Closed PhungVanDuy closed 2 years ago

PhungVanDuy commented 2 years ago

After a successful dock pose between a certain ligand and a receptor is generated by EquiBind, will we be able to further investigate the binding site? Like, will we be able to see what specific types of interactions made between ligand and receptor? Will be the task of identification of the residue on the primary structure that makes those interactions possible.

HannesStark commented 2 years ago

You could investigate the results in PyMol or a similar tool. EquiBind itself does not generate any predictions of which interactions should be happening or something similar.