Development of an <i>in silico</i> consensus model for predicting the chemical reactivity to cysteine measured by the DPRA and its application to predict the skin sensitization potential of chemicals
Koji Jojima,
Yumi Akahori
Abstract:Covalent binding of chemicals to skin proteins represents the Molecular Initiating Event (MIE) of the skin sensitization process. We attempted to construct in silico models for predicting the reactivities of chemicals to cysteine measured by the Direct Peptide Reactivity Assay (DPRA) as a screening tool for skin sensitization potential of chemicals since there was no readily available in silico prediction model for reactivity classes of the DPRA. We used a dataset of 211 chemicals compiled based on the chemica… Show more
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