francescopatane96/Computer_aided_drug_discovery_kit
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.
This kit helps drug discovery scientists screen potential pharmaceutical compounds against specific biological targets. It takes existing bioactivity data, compound structures, and target information to identify promising new drug candidates. Researchers in cheminformatics and medicinal chemistry can use this to streamline early-stage drug development.
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Use this if you need to quickly narrow down a large library of compounds to those most likely to be effective against a specific disease target.
Not ideal if you are looking for a tool to synthesize new compounds or perform advanced molecular dynamics simulations.
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Language
Jupyter Notebook
License
GPL-3.0
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Last pushed
Aug 14, 2023
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