S3: Developing a Curated Database

Developing a curated database for skin sensitizers by incorporating adverse outcome pathways
Developing a Curated Database for Skin Sensitizers, OpenTox Euro 2016

Chun­Wei Tung


School of Pharmacy, Kaohsiung Medical University, Taiwan


Assistant Professor


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.