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HannesStark/EquiBind
Docking and protein-ligand modelingGitHubsource codedrug-discoveryequivariancegeometrygraph-neural-networksmoleculesprotein-structureproteins
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
Why it is useful: Docking and protein-ligand modeling repository for chemistry, cheminformatics, molecular ML, simulation, synthesis, or drug discovery workflows.
GitHub signals: 545 stars, 116 forks, primary language: Python.
Citation: GitHub repository: HannesStark/EquiBind