/tools/EquiBind

EquiBind

HannesStark/EquiBind

534 stars116 forksPythonAdded February 4, 2026
summary

EquiBind is a geometric deep learning model that predicts the binding location and orientation of small molecules to proteins. It utilizes SE(3)-equivariant neural networks to achieve fast and accurate predictions, making it a valuable tool in drug discovery.

description

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

topics

geometrygraph-neural-networksproteinsprotein-structuredrug-discoverymoleculesequivariance

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