Results 1 to 10 of about 2,651,130 (146)

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

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, Xuelian Zhang, Shan Lu, Ting Zhu, Guibo Sun, Xiaobo Sun   +5 more
doaj   +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 ...
Xuelian Jia, Tong Wang, Hao Zhu
semanticscholar   +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.
Davide Bassani, A. Brigo, Andrea Andrews-Morger   +2 more
semanticscholar   +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 ...
M. Giorgini, M. Taroncher, M. Ruiz, Y. Rodríguez-Carrasco, J. Tolosa   +4 more
semanticscholar   +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 ...
H. Bolt, J. Hengstler
semanticscholar   +2 more sources

Research trends of computational toxicology: a bibliometric analysis. [PDF]

Toxicol Res (Camb)
BACKGROUND Computational toxicology utilizes computer models and simulations to predict the toxicity of chemicals. Bibliometric studies evaluate the impact of scientific research in a specific field. METHODS A bibliometric analysis of the computational
Fatemeh Yarmohammadi, A. W. Hayes, Gholamreza Karimi   +2 more
semanticscholar   +2 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.
Russell S Thomas, T. Bahadori, Timothy J Buckley, J. Cowden, C. Deisenroth, K. Dionisio, J. Frithsen, C. Grulke, Maureen R Gwinn, J. Harrill, M. Higuchi, K. Houck, Michael F Hughes, E. Hunter, K. Isaacs, R. Judson, Thomas B Knudsen, J. Lambert, Monica Linnenbrink, Todd M Martin, Seth R. Newton, S. Padilla, G. Patlewicz, K. Paul-Friedman, Katherine A. Phillips, A. Richard, R. Sams, T. Shafer, R. Setzer, I. Shah, Jane E Simmons, S. Simmons, Amar V. Singh, J. Sobus, M. Strynar, A. Swank, Rogelio Tornero-Valez, E. Ulrich, D. Villeneuve, J. Wambaugh, B. Wetmore, A. Williams   +41 more
semanticscholar   +2 more sources

Navigating the Minefield of Computational Toxicology and Informatics: Looking Back and Charting a New Horizon [PDF]

Front Toxicol, 2020
As we enter 2020, it is worth looking back at the development and progression of the computational toxicology discipline, how it has evolved and what some opportunities might be going forward.
G. Patlewicz
semanticscholar   +2 more sources

Advancing Computational Toxicology in the Big Data Era by Artificial Intelligence: Data-Driven and Mechanism-Driven Modeling for Chemical Toxicity. [PDF]

Chem Res Toxicol, 2019
In 2016, the Frank R. Lautenberg Chemical Safety for the 21st Century Act became the first US legislation to advance chemical safety evaluations by utilizing novel testing approaches that reduce the testing of vertebrate animals.
Heather L. Ciallella, Hao Zhu
semanticscholar   +2 more sources