Toxicity Prediction by Komputer Assisted Technology

TOxicity Prediction by Komputer-Assisted Technology Topological Polar Surface Area Toxic Substances Control Act... 

ARI systems make quantitative predictions, for example, by providing a probability value of carcinogenicity being induced by a molecule or a quantitative prediction of an acute toxicity. Two widely used ARI systems are Toxicity Prediction by Komputer-Assisted Technology (TOPKAT) (Enslein, 1988 Enslein et al 1994) and Multiple Computer Automated Structure Evaluation... 

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... 

TOPKA T Toxicity Prediction by Komputer Assisted Technology (TOPKAT) (http //www.accelrys.com/products/topkat/index.html) uses QSAR models for prediction of various toxicological properties such as mutagenicity, developmental toxicity potential, carcinogenicity, and skin/eye irritancy (see also Chapter 18). It employs the Optimum Prediction Space (OPS) technology to assess whether the query compound is well represented in its QSAR models and provides a confidence level on its prediction [85],... 

TOKAT (Toxicity Prediction by Komputer Assisted Technology Oxford Molecular, Hunt Valley, MD, US) uses quantitative structure-activity relationships to predict toxicities in drug molecules. 

As previously mentioned, commercial software like DEREK (Deductive Estimation of Risk from Existing Knowledge), MCASE (Multiple Computer Automated Structure Evaluation), and TOPKAT (Toxicity Prediction by Komputer Assisted Technology) are often used... 

TOPKAT toxicity prediction by komputer assisted technology... 

TOPKAT Toxicity Prediction by Komputer Assisted Technology... 

Finally, under research and development, there are a number of software packages (quantitative structure activity relationships, QSAR s models) to predict effects on human health and related toxicities (e.g. Toxicity Prediction by Komputer Assisted Technology, TOPKAT model, Accelerys Inc., 2002). These systems are nsed because they are user friendly and fast and they can also predict toxicity directly from chemical strncture (Cronin et al, 2003). 

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