https://github.com/HannesStark/EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
https://github.com/HannesStark/EquiBind

drug-discovery equivariance geometry graph-neural-networks molecules protein-structure proteins

Last synced: about 1 month ago
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EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

• Host: GitHub
• URL: https://github.com/HannesStark/EquiBind
• Owner: HannesStark
• License: mit
• Created: 2021-10-26T07:06:37.000Z (about 3 years ago)
• Default Branch: main
• Last Pushed: 2023-03-27T19:13:09.000Z (over 1 year ago)
• Last Synced: 2024-08-01T13:20:41.673Z (4 months ago)
• Topics: drug-discovery, equivariance, geometry, graph-neural-networks, molecules, protein-structure, proteins
• Language: Python
• Homepage:
• Size: 29.1 MB
• Stars: 468
• Watchers: 9
• Forks: 110
• Open Issues: 6
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

• awesome-biochem-ai - EquiBind (ICML 2022) - ligand binding/docking problem, these two works use "direct prediction" of binding-site instead of "sampling and score" used by traditional approaches. (Protein-Ligand Binding / 3D)