Pred-Skin: A Web Portal for Accurate Prediction of Human Skin Sensitizers.

Chemical Research in Toxicology
Joyce V B BorbaCarolina Horta Andrade

Abstract

Safety assessment is an essential component of the regulatory acceptance of industrial chemicals. Previously, we have developed a model to predict the skin sensitization potential of chemicals for two assays, the human patch test and murine local lymph node assay, and implemented this model in a web portal. Here, we report on the substantially revised and expanded freely available web tool, Pred-Skin version 3.0. This up-to-date version of Pred-Skin incorporates multiple quantitative structure-activity relationship (QSAR) models developed with in vitro, in chemico, and mice and human in vivo data, integrated into a consensus naïve Bayes model that predicts human effects. Individual QSAR models were generated using skin sensitization data derived from human repeat insult patch tests, human maximization tests, and mouse local lymph node assays. In addition, data for three validated alternative methods, the direct peptide reactivity assay, KeratinoSens, and the human cell line activation test, were employed as well. Models were developed using open-source tools and rigorously validated according to the best practices of QSAR modeling. Predictions obtained from these models were then used to build a naïve Bayes model for predicting...Continue Reading

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Citations

Feb 16, 2021·Chemical Research in Toxicology·Nicole C KleinstreuerWeida Tong
May 22, 2021·Frontiers in Pharmacology·Giang Huong TaMax K Leong
Sep 30, 2021·Journal of Cheminformatics·Vishwesh Venkatraman
Nov 3, 2021·Chemical Research in Toxicology·Alexander BöhmeGerrit Schüürmann

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