Structure-activity relationships for skin sensitization: recent improvements to Derek for Windows
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Updated: Jul 18, 2026

Cultivating a Three-dimensional Reconstructed Human Epidermis at a Large Scale
Published on: May 28, 2021
Kate Langton1, Grace Y Patlewicz, Anthony Long
1Lhasa Limited, 22-23 Blenheim Terrace, Woodhouse Lane, Leeds, UK. kate.langton@lhasalimited.org
Abstract:
Derek for Windows (DfW) is a knowledge-based expert system that predicts the toxicity of a chemical from its structure. Its predictions are based in part on alerts that describe structural features or toxicophores associated with toxicity. Recently, improvements have been made to skin sensitization alerts within the DfW knowledge base in collaboration with Unilever. These include modifications to the alerts describing the skin sensitization potential of aldehydes, 1,2-diketones, and isothiazolinones and consist of enhancements to the toxicophore definition, the mechanistic classification, and the extent of supporting evidence provided. The outcomes from this collaboration demonstrate the importance of updating and refining computer models for the prediction of skin sensitization as new information from experimental and theoretical studies becomes available.
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