Big Data in Computational Toxicology: Challenges and Opportunities

This chapter describes the volume and velocity of the data-driven research for toxicology have been well recognized by multiple screening and data-sharing projects. It describes the hybrid models and new computational approaches to use various types of toxicity data in the computational toxicity field. Big data research will be one of the major efforts of modern toxicology in the future. In the current big data era, all the public toxicity data can be used for profiling toxicants. The use of unstructured toxicity data has motivated the development of text mining approaches in computational toxicity. Traditional read-across approaches of computational toxicology, which were widely used to fill data gaps of new compounds without relevant toxicity data, are usually based on chemical similarity search or QSAR predictions. The recent data generation efforts in the area of toxicology are toxicity forecaster (ToxCast) initiated by the US Environmental Protection Agency (EPA) and Toxicity Testing in the twenty-first century (Tox21).