Examines ligand interactions with predicted protein structures
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Updated
Apr 23, 2022 - Jupyter Notebook
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open-babel
Here are 3 public repositories matching this topic...
Automated Windows pipeline that protonates ligand PDB files at pH 7.4 and converts them in bulk to AutoDock-ready PDBQT format using Open Babel 3 + MGLTools
pipeline cheminformatics windows-batch molecular-docking autodock-vina pdbqt open-babel ligand-preparation mgltools
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Updated
Sep 3, 2025 - Batchfile
Automated molecular docking pipeline using AutoDock Vina and Open Babel. Processes multiple ligands against a protein receptor with batch processing, pose generation, and complex creation. Perfect for high-throughput virtual screening and drug discovery research.
bioinformatics cheminformatics structural-biology protein-ligand-docking computational-biology drug-design batch-processing virtual-screening molecular-modeling autodock-vina bash-automation open-babel high-throughput-docking
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Updated
Oct 27, 2025 - Shell
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