OpenTox Predictive Toxicology Framework

The OpenTox Predictive Toxicology project has now been launched. We welcome collaboration with both developers and users on this project.  A project description follows in the continuation below. Please contact me to discuss collaboration opportunities or your needs in this area.

Barry Hardy

OpenTox Predictive Toxicology eCheminfo InnovationWell cheminformatics chemoinformatics bioinformatics Medicinal Chemistry Computational Chemistry Virtual Screening ADME ADMET QSAR toxicology Molecular Modelling Molecular Modeling pharmaceutical pharma meeting workshop training Critical Path Life Sciences Drug Discovery Research and Development Drug Development Healthcare Innovation Knowledge Management

OpenTox – an EC funded FP7 Research Project (1 September 2008 – 2011) Project Coordinator – Barry Hardy, Douglas Connect, Switzerland The goal of the OpenTox project is to develop a predictive toxicology framework, that provides a unified access to toxicological data, (Q)SAR models and toxicological information. The OpenTox framework will provide tools for the integration of data from various sources (public and confidential), for the generation and validation of (Q)SAR models for toxic effects, libraries for the development and seamless integration of new (Q)SAR algorithms, and scientifically sound validation routines. OpenTox will attract users from a variety of research areas: • Toxicological and chemical experts (e.g. risk assessors, drug designers, researchers) • (Q)SAR model developers and algorithm developers • Non-(Q)SAR specialists requiring access to Predictive Toxicology models and data The OpenTox project will move beyond existing attempts to solve individual research issues within this area, by providing a flexible, extensible, and user friendly framework that integrates existing solutions as well as providing easy access to new developments. OpenTox will be relevant for the implementation of REACH as it allows regulatory and industrial risk assessors to access experimental data, (Q)SAR models and toxicological information from a unified, simple-to-use interface, that adheres to European and international regulatory requirements (e.g. OECD Guidelines for (Q)SAR validation, QSAR Model Reporting Formats (QMRF)). For maximum transparency OpenTox will be published as an open source project. This will allow a critical evaluation of the implemented algorithms, ensure a widespread dissemination and will attract external developers. Facilities for the inclusion of confidential in-house data and for accessing and integrating commercial prediction systems will be included. The OpenTox framework will be populated initially with high-quality data and (Q)SAR models for chronic, genotoxic and carcinogenic effects. These are the endpoints, where computational methods promise the greatest potential reduction in animal testing, that would be required for the implementation of REACH. The impact of OpenTox will however go beyond REACH, industrial chemicals and long-term effects, because reliable toxicity estimates are also needed for other products (e.g., pharmaceuticals, cosmetics, food-additives) and endpoints (e.g,. sensitisation, liver-toxicity, cardio-toxicity). The proposed framework will actively support the development of new (Q)SAR models by automating routine tasks, providing a testing and validation environment and allowing the easy addition of new data. It will also support the development of new algorithms and avoid duplicated work by providing easy access to common components, validation routines and an easy comparison with benchmark techniques. For this reason we expect, that OpenTox will lead to (Q)SAR models for further toxic endpoints and generally improve the acceptance and reliability of (Q)SAR models. Project Partners Douglas Connect, In Silico Toxicology, Ideaconsult, Istituto Superiore di Sanita', Technical University of Munich, Albert Ludwigs University Freiburg, National Technical University of Athens, David Gallagher, Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Seascape Learning and the Fraunhofer Institute for Toxicology & Experimental Medicine Advisory Board European Center for the Validation of Alternative Methods, European Chemicals Bureau, U.S Environmental Protection Agency, U.S. Food & Drug Administration, Nestle, Roche, AstraZeneca, LHASA, University North Carolina, EC Environment Directorate General, Organisation for Economic Co-operation & Development, CADASTER and Bayer Healthcare Project Web Site: OpenTox.org

For further information on research programs and to discuss opportunities and potential for collaborations, please contact Dr. Barry Hardy at: barry.hardy -[at]- douglasconnect.com, Tel: +41 61 851 0170.

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