Computational toxicology using the OpenTox application programming interface and Bioclipse [PDF]
BMC Research Notes, 2011 Background Toxicity is a complex phenomenon involving the potential adverse effect on a range of biological functions. Predicting toxicity involves using a combination of experimental data (endpoints) and computational methods to generate a set of ...
Willighagen Egon L +4 more
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The digital evolution in toxicology: pioneering computational education for emerging challenges [PDF]
BMC Medical EducationThe educational landscape of toxicology is increasingly integrating computational methodologies due to ethical concerns about animal testing and advancements in biotechnological and data analysis tools.
Jin Wang, Jianxiang Li
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Overview of Computational Toxicology Methods Applied in Drug and Green Chemical Discovery [PDF]
Journal of XenobioticsIn the field of computational chemistry, computer models are quickly and cheaply constructed to predict toxicology hazards and results, with no need for test material or animals as these computational predictions are often based on physicochemical ...
Jose I. Bueso-Bordils +3 more
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The rapid development of computational toxicology. [PDF]
Arch Toxicol, 2020 Many drugs have the potential to cause drug-induced liver injury (DILI); however, underlying mechanisms are diverse. The concept of adverse outcome pathways (AOPs) has become instrumental for risk assessment of drug class effects. We report AOPs specific for immune-mediated and drug hypersensitivity/allergic hepatitis by considering genomic, histo- and
Bolt HM, Hengstler JG.
europepmc +5 more sources
Advancing Computational Toxicology by Interpretable Machine Learning. [PDF]
Environ Sci Technol, 2023 Jia X, Wang T, Zhu H.
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Navigating the Minefield of Computational Toxicology and Informatics: Looking Back and Charting a New Horizon. [PDF]
Front Toxicol, 2020 Patlewicz G.
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A Computational Toxicology Approach to Screen the Hepatotoxic Ingredients in Traditional Chinese Medicines: Polygonum multiflorum Thunb as a Case Study [PDF]
Biomolecules, 2019 In recent years, liver injury induced by Traditional Chinese Medicines (TCMs) has gained increasing attention worldwide. Assessing the hepatotoxicity of compounds in TCMs is essential and inevitable for both doctors and regulatory agencies.
Shuaibing He +5 more
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TAME 2.0: expanding and improving online data science training for environmental health research [PDF]
Frontiers in ToxicologyIntroductionData science training has the potential to propel environmental health research efforts into territories that remain untapped and holds immense promise to change our understanding of human health and the environment.
Alexis Payton +45 more
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Computational toxicology, friend or foe? [PDF]
Toxicol. Res., 2015 Computational approaches offer the attraction of being both fast and cheap to run being able to process thousands of chemical structures in a few minutes. As with all new technology, there is a tendency for these approaches to be hyped up and claims of reliability and performance may be exaggerated. So just how good are these computational methods?
Nigel Greene, William D. Pennie
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From QSAR to QSIIR: searching for enhanced computational toxicology models. [PDF]
Methods Mol Biol, 2013 Zhu H.
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