In Silico Models for Hepatotoxicity.
In this chapter we review the challenges of predicting human hepatotoxicity. Principally, this is our partial understanding of a very complex biochemical system and our ability to emulate that in a predictive capacity. We give 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 shift during the period of this review in the direction of evidenced-based approaches including structural alerts and pharmacophore models. Proposals on how best to utilize the data emerging from modeling studies are also discussed.
School of Pharmacy, Faculty of Science and Engineering, University of Wolverhampton, Wulfruna Street, Wolverhampton, WV1 1LY, UK. M.Hewitt@wlv.ac.uk.
Mark
M
Hewitt
School of Pharmacy and Biomolecular Science, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, UK.
Katarzyna
K
Przybylak
D019295:Computational Biology; D003198:Computer Simulation; D006801:Humans; D008099:Liver / Q000187:drug effects*; D008954:Models, Biological; D021281:Quantitative Structure-Activity Relationship; D018675:Toxicity Tests
Expert system; Hepatotoxicity; In silico or computational prediction; Liver; QSAR