https://github.com/luqmanzaceria/ligand-docking-script
Computational Drug Screening Platform
https://github.com/luqmanzaceria/ligand-docking-script
autodock-vina autodocktools computational-chemistry ligand-screening pubchem ranking
Last synced: about 1 month ago
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Computational Drug Screening Platform
- Host: GitHub
- URL: https://github.com/luqmanzaceria/ligand-docking-script
- Owner: luqmanzaceria
- Created: 2022-02-05T22:16:28.000Z (over 3 years ago)
- Default Branch: main
- Last Pushed: 2023-12-20T01:24:04.000Z (almost 2 years ago)
- Last Synced: 2025-01-21T18:23:53.402Z (9 months ago)
- Topics: autodock-vina, autodocktools, computational-chemistry, ligand-screening, pubchem, ranking
- Language: Python
- Homepage:
- Size: 1.61 MB
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 0
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Metadata Files:
- Readme: README.md
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README
# Ligand Docking Script
## Computational Drug Screening Platform
docking.py is a script for prepping ligands as .pdbqt files, converting ligands into SMILES format, finding similar ligands from PubChem, batch docking with AutoDock Vina, and ranking the ligands with best binding affinities.