Towards Predicting Drug-Induced Liver Injury (DILI): Parallel Computational Approaches to Identify MRP4 and BSEP Inhibitors

Data Supplement

Files in this Data Supplement:

• Supplemental Data -

  Supplementary Table 1 - These two tables contain the names of the drugs in the MRP4 dataset and BSEP dataset, PubChem ID or CHEMBL ID if available, the inhibition data, and the compound's classification for the model

  Supplemental Figure 1 - The BSEP pharmacophore and the assay substrate aligned to the BSEP pharmacophore

  Supplemental Figure 2 - Favorable and unfavorable molecular features for interactions with MRP4 and BSEP