The field of systems biology, termed systems toxicology when applied to the
characterization of adverse outcomes following chemical exposure, seeks to develop biological
networks to explain phenotypic responses. Ideally, these are qualitatively and quantitatively
similar to the actual network of biological entities that have functional consequences
in living organisms. In this review, computational tools for predicting chemicalprotein
interactions of multi-target compounds are outlined. Then, we discuss how the
methods of systems toxicology currently draw on those interactions to predict resulting adverse
outcomes which include diseases, adverse drug reactions, and toxic endpoints. These
methods are useful for predicting the safety of drugs in drug development and the toxicity
of environmental chemicals (ECs) in environmental toxicology.
Keywords: Adverse outcome pathway, adverse reactions, biological network models, computational toxicology,
drug development, environmental toxicology, multi-target compounds, network analysis, systems toxicology.
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