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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

  • Python 3.7.9
  • RDKit 2020.09.1
  • Scikit-learn 1.0.2
  • Imblearn 0.9.0

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