Development of In Silico Methods for Toxicity Prediction in Collaboration Between Academia and the Pharmaceutical Industry

Abstract

The pharmaceutical industry would benefit from the collaboration with academic groups in the development of predictive safety models using the newest computational technologies. However, this collaboration is sometimes hampered by the handling of confidential proprietary information and different working practices in both environments. In this manuscript, we propose a strategy for facilitating this collaboration, based on the use of modeling frameworks developed for facilitating the use of sensitive data, as well as the development, interchange, hosting, and use of predictive models in production. The strategy is illustrated with a real example in which we used Flame, an open-source modeling framework developed in our group, for the development of an in silico eye irritation model. The model was based on bibliographic data, refined during the company-academic group collaboration, and enriched with the incorporation of confidential data, yielding a useful model that was validated experimentally.

Keywords: Eye irritation; In silico methods; Industry; Innovative medicines initiative; Pharmaceuticals.