Data Quality in Predictive Toxicology: Identification of Chemical Structures and Calculation of Chemical Descriptors [PDF]
, 2000 Every technique for toxicity prediction and for the detection of structure–activity relationships relies on the accurate estimation and representation of chemical and toxicologic properties.
Gottmann, Eva +3 more
core +3 more sources
Genotoxicity assessment of piperitenone oxide: an in vitro and in silico evaluation [PDF]
, 2017 Piperitenone oxide, a natural flavouring agent also known as rotundifolone, has been studied for the genotoxicity assessment by an integrated in vitro and in silico experimental approach, including the bacterial reverse mutation assay, the micronucleus ...
Abete, Lorena +9 more
core +1 more source
The CompTox Chemistry Dashboard: a community data resource for environmental chemistry
Journal of Cheminformatics, 2017 Despite an abundance of online databases providing access to chemical data, there is increasing demand for high-quality, structure-curated, open data to meet the various needs of the environmental sciences and computational toxicology communities.
Antony J. Williams +10 more
doaj +1 more source
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. In the development and production phases, toxicity is still the reason for a great number of candidate failures for new medicines.
openaire +1 more source
Frontiers in Toxicology, 2022 Understanding the mechanisms behind chemical susceptibility differences is key to protecting sensitive populations. However, elucidating gene-environment interactions (GxE) presents a daunting challenge.
Dylan J. Wallis +7 more
doaj +1 more source
Frontiers in Toxicology, 2022 Studies in in vivo rodent models have been the accepted approach by regulatory agencies to evaluate potential developmental neurotoxicity (DNT) of chemicals for decades. These studies, however, are inefficient and cannot meet the demand for the thousands
Megan Culbreth +4 more
doaj +1 more source
Computational toxicology, friend or foe? [PDF]
Toxicol. Res., 2015 Computational approaches offer the attraction of being both fast and cheap to run being able to process thousands of chemical structures in a few minutes. As with all new technology, there is a tendency for these approaches to be hyped up and claims of reliability and performance may be exaggerated. So just how good are these computational methods?
William Pennie, Nigel Greene
openaire +2 more sources
DNA damage and repair proteins in cellular response to sulfur mustard in Iranian veterans more than two decades after exposure [PDF]
, 2018 Delayed effects of sulfur mustard (SM) exposure on the levels of five important damage/repair proteins were investigated in 40 SM-exposed veterans of Iran-Iraq war and 35 unexposed controls.
Balali-Mood, Mahdi +7 more
core +2 more sources
Aggregating data for computational toxicology applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) System. [PDF]
Int J Mol Sci, 2012 Judson RS +14 more
europepmc +3 more sources
Correlations between experimental and theoretical adiabatic ionization energies for organic compounds and rate constants for atmospheric reactions with hydroxyl radicals [PDF]
, 2010 Adiabatic ionization energy (AIE) calculations were performed at the AM1, PM3, PM6, PDDG, HF/QZVP, and B3LYP/QZVP levels of theory on 722 atmospherically relevant organic compounds with available experimental rate constants for atmospheric reactions with
Kaya Forest, Sierra Rayne
core +2 more sources