Toxicology is a crucial scientific discipline that provides critical information and knowledge on the hazardous nature of different substances.
Computational toxicology is a branch of toxicology relying on computational tools to predict adverse health effects caused by chemicals, with important applications, for example in assessing environmental pollutants or pharmaceuticals.

Computational toxicology relies heavily on data modelling which predictive ability is limited outside the chemical space where the models were developed.
Remarkable progress can be achieved in computational toxicology and cheminformatics if modelling can span much larger swaths of the chemical space and requires a small number of descriptors.