Repository for datasets and code to reproduce drug transporter dataset currently under review.
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
- Python 3.7.9
- RDKit 2020.09.1
- Scikit-learn 1.0.2
- Imblearn 0.9.0