In Silico Models for Hepatotoxicity

Abstract

In this chapter, we review the state of the art of predicting human hepatotoxicity using in silico techniques. There has been significant progress in this area over the past 20 years but there are still some challenges ahead. Principally, these challenges are our partial understanding of a very complex biochemical system and our ability to emulate that in a predictive capacity. Here, we provide an overview of the published modeling approaches in this area to date and discuss their design, strengths and weaknesses. It is interesting to note the diversity in modeling approaches, whether they be statistical algorithms or evidenced-based approaches including structural alerts and pharmacophore models. Irrespective of modeling approach, it appears a common theme of access to appropriate, relevant, and high-quality data is a limitation to all and is likely to continue to be the focus of future research.

Keywords: Expert system; Hepatotoxicity; In silico or computational prediction; Liver; QSAR.