Glowienke, Susanne and Parenty, Alexis (2016) It’s difficult, but important, to make negative predictions. Regulatrory Toxicology and Pharmacology.

Abstract

At the confluence of predictive and regulatory toxicologies, negative predictions may be the thin green line that prevents populations being exposed to harm. Here, two novel approaches to making confident and robust negative predictions for mutagenicity in silico have been evaluated. Analyses of 12 data sets containing >13000 compounds, showed that negative predictivity is high (~90%) for the best approach and features that either reduce the accuracy or certainty of negative predictions are identified as misclassified or unclassified respectively. However, negative predictivity remains high (and in excess of the prevalence of non-mutagens) even in the presence of these features, indicating that they are not flags for mutagenicity.

Item Type:	Article
Date Deposited:	26 Apr 2016 23:45
Last Modified:	26 Apr 2016 23:45
URI:	https://oak.novartis.com/id/eprint/27057