/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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