Using Pretrained Machine Learning Models to Predict Peptide Stability Profile in Simulated Gastric/Intestinal Fluids
Publication: DOI: article link
Data: FigShare
Environment: Python 3.7.7
Dependancies:
- scikit-learn: 0.24.2
- py-xgboost: 1.3.3
- rdkit: 2020.03.3.0
- pandas: 1.3.0
- numpy: 1.20.3
In order to predict peptide stability, the structure of the peptide, represented in isomeric SMILES notation, should be prepared first.
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Edit the .csv file in the folder to fill in peptide information (Multiple prediction are supported by adding extra rows). The last two columns 'Stability_in_SIF' and 'Stability_in_SGF' can be left empty and will be filled automatically.
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Run the code in the jupyter notebook.
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The result will be displayed on the notebook and also saved into the .csv file.