DEREK software

DEREK software, http //www.lhasalimited.org/index.php7cat = 2 sub cat = 64... 

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/)]. 

Finally, results from DEREK clearly suggest that all the selected PFCs are non-carcinogenic compounds. It is important to underline that in our application of DEREK a compound was considered non-carcinogenic if the response was Nothing to report, although this is not the intended use of the Nothing to report output of the Derek for Windows software [50]. 

There is a number of commercial software programs, such as TOPKAT [21], MULTICASE [22], HazardExpert [23], and DEREK [24], They address a number of endpoints. In some cases, they only give SAR models, most typically they predict a continuous value. 

Matthews, E.J., Kruhlak, N.L., Benz, R.D., Contrera, J.F. (2008). Combined use of MC4PC, MDL-QSAR, BioEpisteme, Leadscope PDM, and Derek for Windows software to achieve high-performance, high-confidence, model of action-based predictions of chemical carcinogenesis in rodents. Toxicol. Mech. Meth. 18 189-206. 

The workflow with DEREK starts with entering a molecnlar strnctnre via struc-tnre editor software or by importing files in one of the following formats MDL Molfile, SD file, MDL ISIS Sketch files (.skc). In the second step, the operator selects a species for which he wants to predict toxicological information. On processing... 

Meteor can be interfaced with the MetaboLynx mass spectrometer software from Waters Corporation to integrate mass spectrometry data from metabolism studies directly. MetaboLynx is part of the Waters MassLynx Application Managers, a suite of mass spectrometry instrument software [16]. It is designed for automated metabolism studies with data from LC/MS or LC/MS/MS time-of-flight (TOP) experiments. MetaboLynx is able to detect peaks in an LC/MS data file resulting from in vitro or in vivo biotransformation and provides a list of elemental formulae for unidentified components in a mass spectrum. Meteor uses these data to filter the list of predicted metabolites. System requirements are similar to DEREK for Windows. 

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... 

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