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
doaj +4 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
doaj +2 more sources
Accelerating Cosmetic Innovation Through Next-Generation Computational Toxicology: From Structural Alerts to Molecular Dynamics and Artificial Intelligence for Skin Sensitization Assessment [PDF]
ToxicsSkin sensitization remains a critical toxicological endpoint in cosmetic ingredient development, particularly under accelerated innovation cycles and increasingly stringent safety requirements.
Thomas Enrique Quintero-Trujillo +3 more
doaj +2 more sources
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 +2 more sources
Advancing Computational Toxicology by Interpretable Machine Learning [PDF]
Environmental Science & Technology, 2023 Hao Zhu, Tong Wang, Xuelian Jia
exaly +2 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
doaj +1 more source
The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency [PDF]
Toxicological Sciences, 2019 Katherine A. Phillips +2 more
exaly +2 more sources
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source