DEREK system

Marchant, C.A., Prediction of rodent carcinogenicity using the DEREK system for 30 chemicals currently being tested by the National Toxicology Program, Environ. Health Perspect., 104 (Suppl. 5), 1065-1074, 1996. 

Sanderson, D.M. and Eamshaw, C.G., Computer prediction of possible toxic action from chemical structure the DEREK system, Hum. Exp. Toxicol., 10, 261-271, 1991. 

Richardt AM, Benigni R (2002) AI and SAR approaches for predicting chemical carcinogenicity survey and status report. SAR QSAR Environ Res 13 1-19 Sanderson DM, Earnshaw CG (1991) Computer prediction of possible toxic action from chemical structure the DEREK system. Hum Exp Toxicol 10 261-273 Smith Pease CK, Basketter DA, Patlewicz GY (2003) Contact allergy the role of skin chemistry and metabolism. Clin Exp Dermatol 28 177-183... 

D. M. Sanderson and C. G. Eamshaw, Human Exp. Toxicol., 10, 261 (1991). Computer Prediction of Possible Toxic Action from Chemical Structure The DEREK System. See also, D. F. V. Lewis, in Reviews in Conputational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1992, Vol. 3, pp. 173-222. Computer-Assisted Meth s in the Evaluation of Chemical Toxicity. 

A number of commercial expert systems have been applied to screen drug libraries. For instance, DEREK, TOPKAT, MultiCASE, and many other systems all have possibilities in this regard. However, it should be noted that for broad screening only compounds with toxicity associated with them can be identified, and hence these are very crude measures of hazard assessment. The use of expert systems to screen libraries is fraught with dangers, not least that no performance statistics are available for these systems being used for such an application. It is also highly probable that the vast majority of predic-... 

Greene N, Judson PN, Langowski JJ, Marchant CA. Knowledge-based expert systems for toxicity and metabolism prediction DEREK, StAR and METEOR. SAR QSAR Environ Res 1999 10 299-314. 

This approach is intuitively appealing to most users, because it promises easy access to toxicological knowledge, and some of the most used predictive toxicology software tools are in fact Expert Systems [e.g., Derek Nexus (https //www. lhasalimited.org/) and Toxtree (http //toxtree.sourceforge.net/)]. 

DEREK Expert system for the prediction of toxicity (genotoxicity, carcinogenicity, skin sensitization, etc.)... 

A number of approaches are available or under development to predict metabolism, including expert systems such as MetabolExpert (Compudrug), Meteor (Lhasa), MetaFore [42] and the databases Metabolite (MDL) and Metabolism (Synopsys) [43]. Ultimately such programs may be linked to computer-aided toxicity prediction based on quantitative structure-toxicity relationships and expert systems for toxicity evaluation such as DEREK (Lhasa) (see also Chapter 8) [44]. 

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