Computational Strategies for Assessing Adverse Outcome Pathways
- Author(s)
- Rita Ortega-Vallbona, Martina Palomino-Schätzlein, Laia Tolosa, Emilio Benfenati, Gerhard F. Ecker, Rafael Gozalbes, Eva Serrano-Candelas
- Abstract
The evolving landscape of chemical risk assessment is increasingly focused on developing tiered, mechanistically driven approaches that avoid the use of animal experiments. In this context, adverse outcome pathways have gained importance for evaluating various types of chemical-induced toxicity. Using hepatic steatosis as a case study, this review explores the use of diverse computational techniques, such as structure–activity relationship models, quantitative structure–activity relationship models, read-across methods, omics data analysis, and structure-based approaches to fill data gaps within adverse outcome pathway networks. Emphasizing the regulatory acceptance of each technique, we examine how these methodologies can be integrated to provide a comprehensive understanding of chemical toxicity. This review highlights the transformative impact of in silico techniques in toxicology, proposing guidelines for their application in evidence gathering for developing and filling data gaps in adverse outcome pathway networks. These guidelines can be applied to other cases, advancing the field of toxicological risk assessment.
- Organisation(s)
- Department of Pharmaceutical Sciences
- External organisation(s)
- ProtoQSAR SL, Instituto de Investigación Sanitaria La Fe, Instituto de Salud Carlos III (ISCIII), Institute for Pharmacological Research Mario Negri, MolDrug AI Systems S.L.
- Journal
- International Journal of Molecular Sciences
- Volume
- 25
- ISSN
- 1661-6596
- DOI
- https://doi.org/10.3390/ijms252011154
- Publication date
- 10-2024
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 301207 Pharmaceutical chemistry
- Keywords
- ASJC Scopus subject areas
- Catalysis, Molecular Biology, Spectroscopy, Computer Science Applications, Physical and Theoretical Chemistry, Organic Chemistry, Inorganic Chemistry
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/b49649a9-6395-4a16-bb7d-dff8d4798448