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computational-drug-discovery

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francescopatane96 / Computer_aided_drug_discovery_kit

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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.

machine-learning fingerprints drug-discovery drug-repurposing chemoinformatics padel descriptors cancer-research biotechnology chemical-descriptors randomforestclassifier computational-drug-discovery pharmacoinformatics padel-descriptors
  • Updated Aug 14, 2023
  • Jupyter Notebook

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