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Computational toxicology at the European Commission's Joint Research Centre

Expert Opinion on Drug Metabolism and Toxicology, 2010
Importance of the field: The methods and tools of computational toxicology an essential and integrating pillar in the new paradigm of predictive toxicology which seeks to develop more efficient and effective means of assessing chemical toxicity, while ...
Andrew Worth, Aleksandra Mostrąg
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What is Computational Toxicology?

Methods in Molecular Biology, 2012
Computational toxicology is a vibrant and rapidly developing discipline that integrates information and data from a variety of sources to develop mathematical and computer-based models to better understand and predict adverse health effects caused by chemicals, such as environmental pollutants and pharmaceuticals.
Brad Reisfeld
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Computational Toxicology

2021
Presentation to the American College of Toxicology’s online Advanced Comprehensive Toxicology course August 2021Search for CCTE records in EPA’s Science Inventory by typing in the title at this link.https://cfpub.epa.gov/si/si_public_search_results.cfm?advSearch=true&showCriteria=2&keyword=CCTE&TIMSType=&TIMSSubTypeID=&epaNumber ...
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Mind the Gap! A Journey towards Computational Toxicology

Molecular Informatics, 2016
Computational methods have advanced toxicology towards the development of target-specific models based on a clear cause-effect rationale. However, the predictive potential of these models presents strengths and weaknesses.
Cosimo Damiano Altomare, Orazio Nicolotti, Gianluca Lattanzi   +2 more
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Computational toxicology in drug development

Drug Discovery Today, 2008
Computational tools for predicting toxicity have been envisaged for their potential to considerably impact the attrition rate of compounds in drug discovery and development. In silico techniques like knowledge-based expert systems (quantitative) structure activity relationship tools and modeling approaches may therefore help to significantly reduce ...
Wolfgang, Muster, Alexander, Breidenbach, Holger, Fischer, Stephan, Kirchner, Lutz, Müller, Axel, Pähler   +5 more
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Applications of computers to toxicological research

Chemical Research in Toxicology, 1993
Computers are used in toxicology in two ways. They are able to manage and manipulate large amounts of data, and it is because of this that they are used quite commonly to search toxicity databases. The mechanical ability of computers has led a number of organizations to pursue their use in regulatory compliance.
S, Wang, G W, Milne
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Computational Toxicology and Drug Discovery

2018
The use of computational toxicology methods within drug discovery began in the early 2000s with applications such as predicting bacterial mutagenicity and hERG inhibition. The field has been continuously expanding ever since and the tasks at hand have become more complex.
Catrin, Hasselgren, Glenn J, Myatt
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Computational toxicology in drug safety research

Folia Pharmacologica Japonica, 2023
The progress of computational toxicology (CompTox) in drug safety research is highly anticipated. CompTox provides toxicity screening methods for drug discovery in the early stages. CompTox also contributes to fostering the application of the principles of the 3Rs in toxicity testing by expanding non-animal test methods.
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Predictive Models and Computational Toxicology

2012
Understanding the potential health risks posed by environmental chemicals is a significant challenge elevated by the large number of diverse chemicals with generally uncharacterized exposures, mechanisms, and toxicities. The ToxCast computational toxicology research program was launched by EPA in 2007 and is part of the federal Tox21 consortium to ...
Thomas, Knudsen, Matthew, Martin, Kelly, Chandler, Nicole, Kleinstreuer, Richard, Judson, Nisha, Sipes   +5 more
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Molecular Similarity in Computational Toxicology

2018
The concept of chemical similarity has many applications in several fields of cheminformatics. One common use of chemical similarity measurements, based on the principle that similar molecules have similar properties, is in the context of the read-across approach, where estimates of a specific endpoint for a chemical are obtained starting from ...
Floris Matteo, Olla Stefania
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