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Expert Opin Drug Metab Toxicol. 2012 Feb;8(2):201-17. doi: 10.1517/17425255.2012.648613. Epub 2012 Jan 17.

In silico models for drug-induced liver injury--current status.

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Liverpool John Moores University, School of Pharmacy and Chemistry, Byrom Street, Liverpool, L3 3AF, England.



Drug-induced liver injury (DILI) is one of the most important reasons for drug attrition at both pre-approval and post-approval stages. Therefore, it is crucial to develop methods that will detect potential hepatotoxicity among drug candidates as early and quickly as possible. However, the complexity of hepatotoxicity endpoint makes it very difficult to predict. In addition, there is still a lack of sensitive and specific biomarkers for DILI that consequently leads to a scarcity of reliable hepatotoxic data, which are the key to any modelling approach.


This review explores the current status of existing in silico models predicting hepatotoxicity. Over the past decade, attempts have been made to compile hepatotoxicity data and develop in silico models, which can be used as a first-line screening of drug candidates for further testing.


Most of the predictive methods discussed in this review are based on the structural properties of chemicals and do not take into account genetic and environmental factors; therefore, their predictions are still uncertain. To improve the predictability of in silico models for DILI, it is essential to better understand its mechanisms as well as to develop sensitive toxicogenomics biomarkers, which show relatively good differentiation between hepatotoxins and non-hepatotoxins.

[Indexed for MEDLINE]

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