Genotoxicity Prediction

Custer, L. L, Durham, S. K., Pearl, G. M. Probabilistic neural network multiple classifier system for predicting the genotoxicity of quinolone and quinoline derivatives. Chem. Res. Toxicol. 2005, 18, 428-440. 

I. Y. Assessment of the sensitivity of the computational programs DEREK, TOPKAT, and MCASE in the prediction of the genotoxicity of pharmaceutical molecules. Environ. Mol. Mutagen. 2004,... 

ACD/Tox Suite is a collection of software modules that predict probabilities for basic toxicity endpoints. Predictions are made from chemical structure and based upon large validated databases and QSAR models, in combination with expert knowledge of organic chemistry and toxicology. ToxSuite modules for Acute Toxicity, Genotoxicity, Skin Irritation, and Aquatic Toxicity have been used. 

Pyrethrins (I) Pyrethrins induce the formation of liver and thyroid tumors by mechanisms that appear to be similar to those of other non-genotoxic, mitogenic substances, e.g., phenobarbital, which produce tumors in rodents, and these tumors are not predictive of hazard in humans at relevant exposures [99]... 

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

The UDS assay is used to measure the repair that follows DNA damage. However, the relevance of UDS to human health is not known. While results were positive in two assay in animals, sufficient data are not available from more predictive indicator assays to adequately characterize the genotoxic potential for 3,3 -dichlorobenzidine in humans. Other genotoxicity studies are discussed in Section 2.5. 

The inconsistent data reported for the animal models, the human cell assays, and the Ames tests with the various fuel oils preclude the use of the data for the prediction of genotoxic hazards to humans (refer to Tables 2-4 and 2-5 for a further summary of these studies). 

Major Challenges for Early, Predictive Genotoxicity Testing... 

The prediction of genotoxicity based on chemical structure began in earnest after Ashby and Tennant [15,16] established that there are correlations between chemical structure. Salmonella mutagenicity and carcinogenicity - and that genotoxic and... 

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