zero-dependency Nodejs Personal awesome utilities
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Aug 13, 2026 - JavaScript
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meeko
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LigandForge is a modular ligand preparation and virtual screening pipeline for drug discovery that integrates ADMET filtering, 3D conformer generation, Meeko-based ligand preparation, and AutoDock Vina docking—with full provenance tracking, checkpointing, and clean restarts.
python workflow automation bioinformatics pipeline cheminformatics computational-chemistry drug-discovery rdkit openbabel reproducibility virtual-screening molecular-modeling molecular-docking autodock-vina meeko admet sbdd structure-based-drug-design ligand-preparation
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Jul 7, 2026 - Python
Automated virtual screening pipeline combining AI-powered active-site identification with AutoDock Vina docking from raw PDB to ranked binding affinities in one click.
python bioinformatics ai cheminformatics computational-chemistry pymol drug-discovery virtual-screening molecular-docking autodock-vina meeko molecular-docking-scripts
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Aug 25, 2026 - Python
Open-source in silico drug discovery pipeline targeting Mps1/TTK kinase — virtual screening of 45 known inhibitors + 210 novel candidates, PLIP interaction analysis, ADME filtering, QSAR (R²=0.73, 10-fold CV), and NTD allosteric target exploration. MSc Bioinformatics internship, Oxford Brookes.
python open-source machine-learning bioinformatics cheminformatics cancer drug-discovery rdkit pubchem qsar virtual-screening chembl adme molecular-docking autodock-vina meeko plip kinase-inhibitor mps1 ttk-kinase
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Jul 30, 2026 - Python
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