Prediction and mechanistic analysis of drug-induced liver injury (DILI) based on chemical structure.

Journal: Biology direct
Published Date: Jan 18, 2021

Abstract

BACKGROUND: Drug-induced liver injury (DILI) is a major safety concern characterized by a complex and diverse pathogenesis. In order to identify DILI early in drug development, a better understanding of the injury and models with better predictivity are urgently needed. One approach in this regard are in silico models which aim at predicting the risk of DILI based on the compound structure. However, these models do not yet show sufficient predictive performance or interpretability to be useful for decision making by themselves, the former partially stemming from the underlying problem of labeling the in vivo DILI risk of compounds in a meaningful way for generating machine learning models.

Authors

  • Anika Liu
    Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. al862@cam.ac.uk.
  • Moritz Walter
    Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK.
  • Peter Wright
    Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK.
  • Aleksandra Bartosik
    Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK.
  • Daniela Dolciami
    Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK.
  • Abdurrahman Elbasir
    College of Science and Engineering, Hamad Bin Khalifa University, Doha, Qatar.
  • Hongbin Yang
    Shanghai Key Laboratory of New Drug Design , School of Pharmacy , East China University of Science and Technology , Shanghai 200237 , China . Email: gxliu@ecust.edu.cn ; Email: ytang234@ecust.edu.cn ; ; Tel: +86-21-64250811.
  • Andreas Bender
    Centre for Molecular Informatics, Yusuf Hamied Department of Chemistry, University of Cambridge UK ab454@cam.ac.uk.

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