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Research ArticleArticle

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

Matthew A. Welch, Kathleen Kock, Thomas J. Urban, Kim L. Brouwer and Peter W. Swaan
Drug Metabolism and Disposition March 3, 2015, dmd.114.062539; DOI: https://doi.org/10.1124/dmd.114.062539
Matthew A. Welch
1 University of Maryland;
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Kathleen Kock
2 University of North Carolina Chapel Hill;
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Thomas J. Urban
2 University of North Carolina Chapel Hill;
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Kim L. Brouwer
3 University of North Carolina at Chapel Hill
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Peter W. Swaan
1 University of Maryland;
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  • For correspondence: pswaan@rx.umaryland.edu

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

  View article

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