Transportome

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

Requirements

The code was implemented using

Name		Name	Last commit message	Last commit date
Latest commit History 6 Commits
README.md		README.md
additional_bcrp.tsv		additional_bcrp.tsv
additional_mdr1.tsv		additional_mdr1.tsv
additional_mrp2.tsv		additional_mrp2.tsv
code.py		code.py
database.tsv		database.tsv
database_drugbank5_only.tsv		database_drugbank5_only.tsv
drug_library.tsv		drug_library.tsv
drugbank5_approved.smiles		drugbank5_approved.smiles
investigational_compounds.tsv		investigational_compounds.tsv
investigational_library.tsv		investigational_library.tsv