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marinadunn / covid19-drug-screening-ML

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Developed as part of the Lawrence Livermore National Laboratory Data Science Summer Institute 2022 Challenge Problem. Screening molecular inhibitors for SARS-CoV-2 protein targets with Deep Learning Models.

deep-learning chemistry scikit-learn protein-structure fusion molecular-simulation ligand-screening 3d-molecules-models llnl tensorflow2 covid-19 sars-cov-2 covid19-data llnl-open-source
  • Updated May 20, 2023
  • Jupyter Notebook

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