Enabling decision support for chemical safety assessment

Ola Spjuth, Uppsala University, Sweden

Predictive modeling is a fast and cheap method to obtain decision support for chemical safety assessment. This presentation outlines the integrated decision support system in Bioclipse, and the methods for: 1) Building accurate models using graphical wizards, 2) Deploying models in public repositories, and 3) invoking multiple models from Bioclipse. Focus is placed on the user experience, and interpretable descriptors allows for highlighting substructures which are important for predictions. We also demonstrate integrating OpenTox services in Bioclipse, and discuss plans for improved interoperability and for enhancing the user experience.

The Bioclipse Decision Support system is a free and open source solution developed as a collaboration between the Department of Pharmaceutical Biosciences at Uppsala University, Sweden, and the Computational Toxicology group at AstraZeneca R&D, Mölndal, Sweden.