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Reproducing results from "A Deep Learning Approach to Antibiotic Discovery"

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antibiotic

These notebooks reproduce the work in "A Deep Learning Approach to Antibiotic Discovery"

01_halicin_train.ipynb - train a ChemProp model to predict antibiotic activity.
02_halicin_predict.ipynb - use the model above to generate predictions for the Broad Drug Repurposing Collection.
03_antibiotic_xgboost.ipynb - an alternate approach using fingerprints and XGBoost rather than MPNN.

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Reproducing results from "A Deep Learning Approach to Antibiotic Discovery"

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  • Jupyter Notebook 100.0%