For more information, please refer to the associated publication
If you use this data or code, please kindly cite: Shi, Y., Reker, D., Byrne, J.D. et al. Screening oral drugs for their interactions with the intestinal transportome via porcine tissue explants and machine learning. Nat. Biomed. Eng (2024). https://doi.org/10.1038/s41551-023-01128-9
The following files are currently stored in this repository
| Filename | Content |
|---|---|
| code.py | Python code to run retrospective evaluations, model fitting, and predictions |
| database.tsv | The main database used for initial model fitting |
| database_drugbank5_only.tsv | Only the DrugBank fraction of the main database |
| additional_X.tsv | Additional (non-)substrates extracted from active learning literature search |
| investigational_compounds.tsv | Investigational drugs currently undergoing (pre) clinical evaluation |
| investigational_library.tsv | Investigational drugs that were experimentally characterized by us |
| drugbank5_approved.smiles | DrugBank 5 approved small molecules |
The code was implemented using