Alarms about structural alerts. [PDF]
Green Chem, 2016 Structural alerts are widely accepted in chemical toxicology and regulatory decision support as a simple and transparent means to flag potential chemical hazards or group compounds into categories for read-across.
Alves V +13 more
europepmc +8 more sources
Computational Approach to Structural Alerts: Furans, Phenols, Nitroaromatics, and Thiophenes. [PDF]
Chem Res Toxicol, 2017 Structural alerts are commonly used in drug discovery to identify molecules likely to form reactive metabolites and thereby become toxic. Unfortunately, as useful as structural alerts are, they do not effectively model if, when, and why metabolism ...
Dang NL +3 more
europepmc +3 more sources
Screening for potential endocrine disruptors in fish: evidence from structural alerts and in vitro and in vivo toxicological assays. [PDF]
Environ Sci Eur, 2016 BackgroundThe European chemicals’ legislation REACH aims to protect man and the environment from substances of very high concern (SVHC). Chemicals like endocrine disruptors (EDs) may be subject to authorization.
Nendza M +6 more
europepmc +6 more sources
Structural Alerts for Aneuploidy Prediction: Are We There Yet? [PDF]
ToxicsAssessing genotoxicity, specifically gene mutations and chromosomal aberrations, is fundamental to chemical risk assessment. Notably, the early identification of an aneugenic mechanism is of crucial importance, allowing, in principle, for a threshold ...
Erika Maria Ricci +4 more
doaj +3 more sources
Confidence in Inactive and Active Predictions from Structural Alerts.
Chemical Research in Toxicology, 2020 Having a measure of confidence in computational predictions of biological activity from in silico tools is vital when making predictions for new chemicals, for example, in chemical risk assessment.
Andrew J. Wedlake +5 more
semanticscholar +6 more sources
Mechanism-driven modeling of chemical hepatotoxicity using structural alerts and an in vitro screening assay. [PDF]
J Hazard Mater, 2022 Traditional experimental approaches to evaluate hepatotoxicity are expensive and time-consuming. As an advanced framework of risk assessment, adverse outcome pathways (AOPs) describe the sequence of molecular and cellular events underlying chemical ...
Jia X +4 more
europepmc +2 more sources
Evaluation of Existing QSAR Models and Structural Alerts and Development of New Ensemble Models for Genotoxicity Using a Newly Compiled Experimental Dataset. [PDF]
Comput Toxicol, 2021 Regulatory agencies world-wide face the challenge of performing risk-based prioritization of thousands of substances in commerce. In this study, a major effort was undertaken to compile a large genotoxicity dataset (54,805 records for 9299 substances ...
Pradeep P +10 more
europepmc +2 more sources
Using Machine Learning Methods and Structural Alerts for Prediction of Mitochondrial Toxicity. [PDF]
Mol Inform, 2020 Over the last few years more and more organ and idiosyncratic toxicities were linked to mitochondrial toxicity. Despite well‐established assays, such as the seahorse and Glucose/Galactose assay, an in silico approach to mitochondrial toxicity is still ...
Hemmerich J +3 more
europepmc +2 more sources
A comprehensive evaluation of advanced methods for identifying structural alerts using extensive toxicity data [PDF]
Journal of CheminformaticsWith the disclosure of the important role of substructural alerts (SA) in drug development and toxicity evaluation, many automatic substructure extraction tools based on different theoretical knowledge have been reported in recent years.
Ning-Ning Wang +6 more
doaj +2 more sources
AUTOMATED DETECTION OF STRUCTURAL ALERTS (CHEMICAL FRAGMENTS) IN (ECO)TOXICOLOGY
Computational and Structural Biotechnology Journal, 2013 This mini-review describes the evolution of different algorithms dedicated to the automated discovery of chemical fragments associated to (eco)toxicological endpoints.
Alban Lepailleur +2 more
doaj +7 more sources