Alerts & Profilers

Structural alerts are molecular substructures which have been found to be associated with particular toxicological endpoints. So for example many (but not all) nitro-aromatic compounds are mutagens. Such substructures have become incorporated into computer programs that predict a range of toxicological endpoints and often many such alerts are combined to allow profiling of unknown compounds with respect to those endpoints. The development and refinement of alerts is an ongoing process and studies carried out by TfG are beginning to allow a more selective use based on the performance of ensembles of alerts as used in the OECD QSAR toolbox. The chart shows the accuracy of one set of alerts for six databases containing carcinogens and non-carcinogens. Accuracy of 0.5 is no better than chance whilst 1.0 is totally accurate. More detail available soon......