In silico methods are increasingly being used for assessing the chemical safety of substances, as a part of integrated approaches involving in vitro and in vivo experiments. A paradigmatic example of these strategies is the eTOX project http://www.etoxproject.eu, funded by the European Innovative Medicines Initiative (IMI), which aimed at producing high quality predictions of in vivo toxicity of drug candidates and resulted in generating about 200 models for diverse endpoints of toxicological interest. In an industry-oriented project like eTOX, apart from the predictive quality, the models need to meet other quality parameters related to the procedures for their generation and their intended use. For example, when the models are used for predicting the properties of drug candidates, the prediction system must guarantee the complete confidentiality of the compound structures. The interface of the system must be designed to provide non-expert users all the information required to choose the models and appropriately interpret the results. Moreover, procedures like installation, maintenance, documentation, validation and versioning, which are common in software development, must be also implemented for the models and for the prediction platform in which they are implemented. In this article we describe our experience in the eTOX project and the lessons learned after 7 years of close collaboration between industrial and academic partners. We believe that some of the solutions found and the tools developed could be useful for supporting similar initiatives in the future.
Keywords: chemical safety; computational toxicology; drug safety; in silico toxicology; industrial environments; machine learning; predictive models; public-private partnership.