Title: Prediction and mechanistic analysis of Drug-Induced Liver Injury (DILI) based on chemical structure
Authors: Anika Liu, Moritz Walter, Peter Wright, Aleksandra Maria Bartosik, Daniela Dolciami, Abdurrahman Elbasir, Hongbin Yang, Andreas Bender
Here, we provide supporting code and instructions to reproduce the models and results presented in our manuscript. The methods sub-sections of the manuscript are linked to the corresponding repository subfolders below:
- Data Preparation: All files and instructions to filter compounds, compute molecular descriptors and cluster compounds based on Tanimoto similarity of ECFP4 FP can be found in the GitHub repository subfolder 'Data_Processing'
- Model Generation: All files required to reproduce the results of this section can be found in the GitHub repository subfolder 'Machine_Learning'. Instructions are provided for model generation, and processing of model results.
- Interpretation of Protein Targets: All files required to reproduce the results of this section can be found in the GitHub repository subfolder 'Machine_Learning' including the corresponding R Markdown file.
- Structural Alerts: All files and instructions to compute and analyse substructures can be found in the GitHub repository subfolder 'Substructural Analysis'