title: Structure-activity relationships for skin sensitization: recent improvements to Derek for Windows.
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.
authors.affiliation: Lhasa Limited, 22-23 Blenheim Terrace, Woodhouse Lane, Leeds, UK. kate.langton@lhasalimited.org
authors.forename: Kate
authors.initials: K
authors.lastname: Langton
authors.forename: Grace Y
authors.initials: GY
authors.lastname: Patlewicz
authors.forename: Anthony
authors.initials: A
authors.lastname: Long
authors.forename: Carol A
authors.initials: CA
authors.lastname: Marchant
authors.forename: David A
authors.initials: DA
authors.lastname: Basketter
mesh_terms: D000485:Allergens / Q000009:adverse effects* / Q000737:chemistry*; D000826:Animal Testing Alternatives; D003198:Computer Simulation; D003627:Data Interpretation, Statistical; D017449:Dermatitis, Allergic Contact / Q000175:diagnosis* / Q000209:etiology* / Q000473:pathology; D005103:Expert Systems; D006801:Humans; D011237:Predictive Value of Tests; D013329:Structure-Activity Relationship; D014116:Toxicology / Q000379:methods; D014584:User-Computer Interface
chemical_list: D000485:Allergens