TOPKAT toxicity prediction program

Cariello NF, Wilson JD, Britt BH, Wedd DJ, Burlinson B, Gombar V (2002) Comparison of the computer programs DEREK and TOPKAT to predict bacterial mutagenicity. Deductive Estimate of Risk from Existing Knowledge. Toxicity Prediction by Komputer Assisted Technology. Mutagenesis 17 321-329... 

ADME and molecular mechanics descriptors can be calculated using Accelerys program. Their TOPKAT moditle is an established in silico method for assessing toxicity prediction of organic compoimds [50]. TOPKAT can help assess envirorunental fate, ecotoxicity, toxicity, mntagenicity, and reprodnctive/developmental toxicity of chemicals. TOPKAT technology is currently used to optimize therapeutic ratios of... 

It is conceivable that quantitative structure-activity (QSAR) approaches (e.g., TOPKAT see Chapter 7) could be applied to predict response levels for uncharacterized contaminants for use in the HI approach. Further, specific submodels existing (e.g., that for developmental toxicity) could be applied to estimate system-specific response levels for application in the IT D approach. To our knowledge, there are no computer-assisted programs available that can automate the prediction of toxicity for mixtures. Much of the reason may reside in the relative lack of empirical observations and characterizations of chemical interactions. Many QSAR approaches rely on training set approaches to the development of automated programs. Another impediment may be the many examples of the levels, types and biochemical bases for chemical interactions, the intricacies of which would benefit from an automated approach. This area is a useful area for exploration. 

Fig. 9.7. Computer screens from the TOPKAT program showing a prediction of toxicity for 4-chloro-/77-cresol against Fathead Minnow (figures kindiy suppiied by Health Designs Inc.).

Yet another program was Dr. Kurt Enslein s TOPKAT. It was sold through his company. Health Designs (Rochester, New York). The software was based on statistics and was trained to predict the toxicity of a molecule from its structural fragments. Hence, compounds with fragments such as nitro... 

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