Toxicity ligand based models

We have provided an overview of several ligand-based models for human toxicity that we have been involved in generating over the last few years, with a particular focus on Bayesian models. This represents a snapshot of the efforts to build computational models for toxicity. The value of such models may be greater in early drug discovery to triage virtual compounds, to determine which scaffolds to buy or make, and select which compounds to screen in vitro. Such in... 

Paquin PR, Zoltay V, Winfield RP, Wu KB, Mathew R, Santore RC, Di Toro DM. 2002b. Extension of the biotic ligand model of acute toxicity to a physiologically-based model of the survival time of rainbow trout (Oncorhynchus mykiss) exposed to silver. Comp Biochem Physiol C 133 305-343. 

To describe a topic to which a whole book could be devoted in just one chapter is a difficult task. One has to address which topics to include and which to omit. For example, there have been several books that address ligand-based approaches for modeling various toxicity endpoints in detail over many chapters, and the reader is recommended to read these to see the broad diversity of computational approaches applied to date. A simple explanation of the... 

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