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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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International Journal for Research in Applied Science and Engineering TechnologyCitation: 'computational toxicology' in the IUPAC Compendium of Chemical Terminology, 5th ed.; International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.15583 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
Huixiao Hong, Tucker Patterson
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From prediction to adaptation: rethinking the epistemic role of inhalation toxicology [PDF]
Frontiers in ToxicologyInhalation toxicology has long aimed to predict the health effects of airborne substances before exposure occurs, relying on stable dose-response relationships and well-characterized hazards.
Samir Dekali
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Towards Explainable Computational Toxicology: Linking Antitargets to Rodent Acute Toxicity [PDF]
PharmaceuticsObjectives: One of the major trends in modern computational toxicology is the development of explainable predictive tools. However, the complex nature of the mechanistic representation of biological organisms and the lack of relevant data remain limiting
Ilia Nikitin +4 more
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Computational toxicology [PDF]
Human and Experimental Toxicology, 2015 Predictive toxicology plays a critical role in reducing the failure rate of new drugs in pharmaceutical research and development. Despite recent gains in our understanding of drug-induced toxicity, however, it is urgent that the utility and limitations of our current predictive tools be determined in order to identify gaps in our understanding of ...
R T, Naven, S, Louise-May
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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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Advancing Computational Toxicology by Interpretable Machine Learning [PDF]
Environmental Science & Technology, 2023 Hao Zhu, Tong Wang, Xuelian Jia
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Computational Toxicology [PDF]
Chemical Research in Toxicology, 2020 Leihong Wu +2 more
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The rapid development of computational toxicology. [PDF]
Arch Toxicol, 2020 Bolt HM, Hengstler JG.
europepmc +4 more sources
A Survey of Computational Toxicology Approaches [PDF]
Kafrelsheikh Journal of Information Sciences, 2021 Medications are a particular kind of chemicals that are considered essential for toxicity screening in contrast to those substances that contribute to the environment.
Amena Mahmoud
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