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.
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ToxicR: A computational platform in R for computational toxicology and dose-response analyses. [PDF]
Comput Toxicol, 2023 Wheeler MW +12 more
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Computational toxicology in drug discovery: applications of artificial intelligence in ADMET and toxicity prediction. [PDF]
Brief BioinformToxicity risk assessment plays a crucial role in determining the clinical success and market potential of drug candidates. Traditional animal-based testing is costly, time-consuming, and ethically controversial, which has led to the rapid development of ...
Zhang J +7 more
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EPA's DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research. [PDF]
Comput Toxicol, 2019 Grulke CM +3 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.
He S +5 more
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Current Knowledge on the Use of Computational Toxicology in Hazard Assessment of Metallic Engineered Nanomaterials. [PDF]
Int J Mol Sci, 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 ...
Chen G +3 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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Computational Toxicology: A New Frontier in Predictive Toxicology
International Journal of Innovative Research in Computer and Communication EngineeringComputational toxicology, a field that bridges toxicology with computational tools, is transforming how adverse effects of chemicals on human health and the environment are predicted. This innovative approach reduces reliance on animal testing, accelerates safety assessments, and lowers costs for industries like pharmaceuticals and environmental ...
C K Gomathy +5 more
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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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