pharmacoinformatics

This pipeline provides a way to perform pharmaceutical compounds virtual screening using similarity-based analysis, ligand-based and structure-based techniques. The pipeline contains a collections of modules to perform a variety of analysis.

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• Updated Aug 14, 2023
• Jupyter Notebook

The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the machine learning research group GMUM.

machine-learning deep-learning cheminformatics drug-discovery drug-design computer-aided-drug-design pharmacoinformatics

• Updated May 26, 2023
• HTML

🛠️ Enhance your heavy computations effortlessly with ComputeKit, a lightweight toolkit that integrates Web Workers, React hooks, and WASM.

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• Updated Sep 8, 2026
• HTML