S3: Developing a Curated Database
School of Pharmacy, Kaohsiung Medical University, Taiwan
Skin sensitization is an important toxicological endpoint for drug development and risk assessment of environmental chemicals.
To facilitate the assessment of skin sensitizers, several studies have developed quantitative structureactivity relationship (QSAR) models for computational identification of skin sensitizers. Recently, a fourstep adverse outcome pathway (AOP) has been proposed to associate with skin sensitization. The sequential events include the covalent binding to proteins, keratinocyte activation, activation of dendritic cell and Tcell activation.
In contrast to the traditional QSAR models focusing on only the endpoint of sensitization, the development of a set of computational models corresponding to each specific key event could provide detailed information on the essential sensitization events for a better understanding of the mechanism of skin sensitizers.
The predictions could be experimental validation for events of interests. To achieve this goal, a SkinSensDB has been developed by curating more than 700 unique chemicals and corresponding bioactivities of 2612, 467, 882 and 1060 records for peptide reactivity, keratinocyte activation, activation of dendritic cell and Tcell activation, respectively.
Search tools have been implemented with exact, similarity and substructure search functionality. The SkinSensDB is expected to be a useful database supporting the development of computational models for AOP of skin sensitizers.