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Molecular Similarity in Computational Toxicology
2018The 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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Predictive Models and Computational Toxicology
2012Understanding 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 +5 more
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Public Databases Supporting Computational Toxicology
Journal of Toxicology and Environmental Health, Part B, 2010A major goal of the emerging field of computational toxicology is the development of screening-level models that predict potential toxicity of chemicals from a combination of mechanistic in vitro assay data and chemical structure descriptors. In order to build these models, researchers need quantitative in vitro and ideally in vivo data for large ...
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Applications of computers to toxicological research
Chemical Research in Toxicology, 1993Computers 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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Testing computational toxicology models with phytochemicals
Molecular Nutrition & Food Research, 2010AbstractComputational toxicology employing quantitative structure–activity relationship (QSAR) modeling is an evidence‐based predictive method being evaluated by regulatory agencies for risk assessment and scientific decision support for toxicological endpoints of interest such as rodent carcinogenicity. Computational toxicology is being tested for its
Luis G, Valerio +5 more
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Computational Toxicology in EPA
2017Presentation in Iowa City at ...
0000-0003-1749-9971, Crofton, Kevin
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Computational Toxicology: Application in Environmental Chemicals
2012This chapter provides an overview of computational models that describe various aspects of the source-to-health effect continuum. Fate and transport models describe the release, transportation, and transformation of chemicals from sources of emission throughout the general environment.
Yu-Mei, Tan +6 more
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