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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Advancing Computational Toxicology by Interpretable Machine Learning. [PDF]
Environ Sci Technol, 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 ...
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 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.
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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Decoding per- and polyfluoroalkyl substances (PFAS) in hepatocellular carcinoma: a multi-omics and computational toxicology approach. [PDF]
J Transl MedBackground Per- and polyfluoroalkyl substances (PFAS), particularly perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS), are synthetic chemicals known for their widespread use and environmental persistence.
Hong Y +5 more
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The digital evolution in toxicology: pioneering computational education for emerging challenges
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 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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Utilizing Multiple Behavioral Endpoints to Identify Negative Control Chemicals in a Larval Zebrafish Behavior Assay [PDF]
ToxicsIdentifying reliable negative control compounds is essential for determining the sensitivity and specificity of screening assays. However, well-characterized negative controls for developmental neurotoxicity behavioral assays in larval zebrafish (Danio ...
Bridget R. Knapp +4 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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