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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
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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)