Predicting toxicity
In the past, regulatory requirements for human and environmental toxicology were largely met as a result of animal testing. The EU's recommendations for Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH) now emphasises alternative methods. Among the most successful tools and those whose use is particularly encouraged by the EU are (Quantitative) Structure Activity Relationships – (Q)SARs. (Q)SAR models can simulate and predict adverse effects of chemicals on cells, tissues and the environment based on their similarity to other known compounds in the model database. European scientists have joined forces on the EU-funded 'An open source predictive toxicology framework' (Opentox) project to provide comprehensive tools for toxicological risk assessors. The framework facilitates integration of data from both public and confidential sources, existing (Q)SAR models and libraries for the development of new (Q)SAR models. All of these tools also adhere to European and international regulatory requirements and are presented in a user-friendly format so that those not familiar with (Q)SAR models can now exploit them. A number of graphical user interfaces was developed during this reporting period and Opentox was successfully integrated with other major platforms. In addition, scientists added the capability to convert from the existing toxicology data standard format to a semantic web format. Taken together, the partnership thus demonstrated the flexibility and capacity for extension of the Opentox platform. An Opentox virtual machine was also developed enabling users to download, install and run applications in a local environment. The Opentox framework was fully assessed in terms of standards, data resources, services and applications. ToxPredict and ToxCreate modules for predicting toxicity and for creating a model to predict toxicity, respectively, were successfully demonstrated and delivered. Opentox will no doubt become an indispensable tool for chemical designers and health and safety analysts, helping safer drugs reach patients sooner.
