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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Advancing Computational Toxicology by Interpretable Machine Learning [PDF]
Environmental Science & Technology, 2023 Chemical toxicity evaluations for drugs, consumer products, and environmental chemicals have a critical impact on human health. Traditional animal models to evaluate chemical toxicity are expensive, time-consuming, and often fail to detect toxicants in ...
Xuelian Jia, Tong Wang, Hao Zhu
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International Journal for Research in Applied Science and Engineering TechnologyAbstract: The discipline of “computational” toxicology has been studied thoroughly and its applications have been implemented in the field to the advantage of many individuals by providing cheap and rapid solutions for chemical screening.The current review focuses on the recent progress, obstacles, and use of computational toxicology with respect to ...
Zoe Li +2 more
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Navigating the Minefield of Computational Toxicology and Informatics: Looking Back and Charting a New Horizon [PDF]
Frontiers in Toxicology, 2020 As we enter 2020, it is worth looking back at the development and progression of the computational toxicology discipline, how it has evolved and what some opportunities might be going forward.
Grace Patlewicz, Patlewicz Grace
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The rapid development of computational toxicology. [PDF]
Arch Toxicol, 2020 Ten years ago, Archives of Toxicology has issued an Editorial by R.D. Combes (2010) entitled “Is computational toxicology withering on the vine?” At that time, there was an ongoing development in the computational handling of molecular descriptors ...
Bolt HM, Hengstler JG.
europepmc +5 more sources
The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency [PDF]
Toxicological Sciences, 2019 The U.S. Environmental Protection Agency (EPA) is faced with the challenge of efficiently and credibly evaluating chemical safety often with limited or no available toxicity data.
Russell S Thomas +2 more
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Current Knowledge on the Use of Computational Toxicology in Hazard Assessment of Metallic Engineered Nanomaterials [PDF]
International Journal of Molecular Sciences, 2017 As listed by the European Chemicals Agency, the three elements in evaluating the hazards of engineered nanomaterials (ENMs) include the integration and evaluation of toxicity data, categorization and labeling of ENMs, and derivation of hazard threshold ...
Guangchao Chen +2 more
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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
doaj +3 more sources
Federated Learning in Computational Toxicology: An Industrial Perspective on the Effiris Hackathon. [PDF]
Chem Res Toxicol, 2023 In silico approaches have acquired a towering role in pharmaceutical research and development, allowing laboratories all around the world to design, create, and optimize novel molecular entities with unprecedented efficiency.
Bassani D, Brigo A, Andrews-Morger A.
europepmc +2 more sources
Computational Toxicology [PDF]
Chemical Research in Toxicology, 2020 Nicole Kleinstreuer +2 more
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