Results 1 to 10 of about 20,098 (154)
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
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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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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Predicting molecular initiating events using chemical target annotations and gene expression
BioData Mining, 2022 Background The advent of high-throughput transcriptomic screening technologies has resulted in a wealth of publicly available gene expression data associated with chemical treatments.
Joseph L. Bundy +5 more
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A harmonized chemical monitoring database for support of exposure assessments
Scientific Data, 2022 Measurement(s) occurrence of chemicals in environmental and biological media Technology Type(s) mass spectrometry (curation of public data) Sample Characteristic - Organism Homo sapiens • aquatic invertebrates • aquatic vertebrates/mammals • birds • fish
Kristin K. Isaacs +12 more
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Annotation depth confounds direct comparison of gene expression across species
BMC Bioinformatics, 2021 Background Comparisons of the molecular framework among organisms can be done on both structural and functional levels. One of the most common top-down approaches for functional comparisons is RNA sequencing. This estimation of organismal transcriptional
Elias Oziolor, Seda Arat, Matthew Martin
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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.
Jie Liu +6 more
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Toxics, 2022 With the abundance of chemicals in the environment that could potentially cause neurodevelopmental deficits, there is a need for rapid testing and chemical screening assays.
Kimberly A. Jarema +6 more
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Frontiers in Pharmacology, 2022 Current computational technologies hold promise for prioritizing the testing of the thousands of chemicals in commerce. Here, a case study is presented demonstrating comparative risk-prioritization approaches based on the ratio of surrogate hazard and ...
Chantel I. Nicolas +10 more
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