Results 1 to 10 of about 2,630,296 (277)

Overview of Computational Toxicology Methods Applied in Drug and Green Chemical Discovery [PDF]

Journal of Xenobiotics
In 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, Gerardo M. Antón-Fos, Rafael Martín-Algarra, Pedro A. Alemán-López   +3 more
doaj   +3 more sources

ToxicR: A computational platform in R for computational toxicology and dose-response analyses. [PDF]

Comput Toxicol, 2023
Wheeler MW, Lim S, House J, Shockley K, Bailer AJ, Fostel J, Yang L, Talley D, Raghuraman A, Gift JS, Davis JA, Auerbach SS, Motsinger-Reif AA.   +12 more
europepmc   +4 more sources

The Next Generation Blueprint of Computational Toxicology at the U.S. Environmental Protection Agency. [PDF]

Toxicol Sci, 2019
The U.S. Environmental Protection Agency (EPA) is faced with the challenge of efficiently and credibly evaluating chemical safety often with limited or no available toxicity data.
Thomas RS, Bahadori T, Buckley TJ, Cowden J, Deisenroth C, Dionisio KL, Frithsen JB, Grulke CM, Gwinn MR, Harrill JA, Higuchi M, Houck KA, Hughes MF, Hunter ES, Isaacs KK, Judson RS, Knudsen TB, Lambert JC, Linnenbrink M, Martin TM, Newton SR, Padilla S, Patlewicz G, Paul-Friedman K, Phillips KA, Richard AM, Sams R, Shafer TJ, Setzer RW, Shah I, Simmons JE, Simmons SO, Singh A, Sobus JR, Strynar M, Swank A, Tornero-Valez R, Ulrich EM, Villeneuve DL, Wambaugh JF, Wetmore BA, Williams AJ.   +41 more
europepmc   +4 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.
He S, Zhang X, Lu S, Zhu T, Sun G, Sun X.   +5 more
europepmc   +4 more sources

Current Knowledge on the Use of Computational Toxicology in Hazard Assessment of Metallic Engineered Nanomaterials. [PDF]

Int J Mol Sci, 2017
As listed by the European Chemicals Agency, the three elements in evaluating the hazards of engineered nanomaterials (ENMs) include the integration and evaluation of toxicity data, categorization and labeling of ENMs, and derivation of hazard threshold ...
Chen G, Peijnenburg W, Xiao Y, Vijver MG.   +3 more
europepmc   +4 more sources

EPA's DSSTox database: History of development of a curated chemistry resource supporting computational toxicology research. [PDF]

Comput Toxicol, 2019
Grulke CM, Williams AJ, Thillanadarajah I, Richard AM.   +3 more
europepmc   +3 more sources

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.
europepmc   +2 more sources

Federated Learning in Computational Toxicology: An Industrial Perspective on the Effiris Hackathon. [PDF]

Chem Res Toxicol, 2023
In silico approaches have acquired a towering role in pharmaceutical research and development, allowing laboratories all around the world to design, create, and optimize novel molecular entities with unprecedented efficiency.
Bassani D, Brigo A, Andrews-Morger A.
europepmc   +2 more sources

In Vitro and Predictive Computational Toxicology Methods for the Neurotoxic Pesticide Amitraz and Its Metabolites. [PDF]

Brain Sci, 2023
The Varroa destructor parasite is responsible for varroasis in honeybees worldwide, the most destructive disease among parasitic diseases. Thus, different insecticides/acaricides have been widely used within beehives to control these parasitic diseases ...
Giorgini M, Taroncher M, Ruiz MJ, Rodríguez-Carrasco Y, Tolosa J.   +4 more
europepmc   +2 more sources

The rapid development of computational toxicology. [PDF]

Arch Toxicol, 2020
Ten years ago, Archives of Toxicology has issued an Editorial by R.D. Combes (2010) entitled “Is computational toxicology withering on the vine?” At that time, there was an ongoing development in the computational handling of molecular descriptors ...
Bolt HM, Hengstler JG.
europepmc   +2 more sources