Chapter 19: Expert Systems for Toxicity Prediction Check Access
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Published:28 Oct 2010
J. C. Dearden, in In Silico Toxicology, ed. M. Cronin and J. Madden, The Royal Society of Chemistry, 2010, ch. 19, pp. 478-507.
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Expert systems offer the facility to predict a toxicity endpoint, as well sometimes as additional relevant information, simply by inputting the chemical structure of a compound. There is now a number of expert systems available, mostly on a commercial basis although a few are free to use or download. This chapter discusses nineteen currently available expert systems, and their performances (if known). Published studies of consensus predictions with these expert systems indicate that these give better results than do individual expert systems.
A test set of compounds with Tetrahymena pyriformis toxicities has been run through the two expert systems known to predict these toxicities; the predictions were quite good, with standard errors of prediction of 0.395 and 0.433 log unit. A further test set of compounds with local lymph node assay skin sensitisation data has been run through seven expert systems, and it was found that consensus predictions were better than were those from any individual expert system.