Results 251 to 260 of about 3,045,461 (301)

Computational Toxicology and Drug Discovery

Methods in molecular biology, 2018
The use of computational toxicology methods within drug discovery began in the early 2000s with applications such as predicting bacterial mutagenicity and hERG inhibition. The field has been continuously expanding ever since and the tasks at hand have become more complex.
Catrin, Hasselgren, Glenn J, Myatt
openaire   +3 more sources

Molecular Similarity in Computational Toxicology

Methods in molecular biology, 2018
The concept of chemical similarity has many applications in several fields of cheminformatics. One common use of chemical similarity measurements, based on the principle that similar molecules have similar properties, is in the context of the read-across approach, where estimates of a specific endpoint for a chemical are obtained starting from ...
Floris Matteo, Olla Stefania
openaire   +4 more sources

Aggregating Data for Computational Toxicology Applications: The U.S. Environmental Protection Agency (EPA) Aggregated Computational Toxicology Resource (ACToR) System

International Journal of Molecular Sciences, 2012
Computational toxicology combines data from high-throughput test methods, chemical structure analyses and other biological domains (e.g., genes, proteins, cells, tissues) with the goals of predicting and understanding the underlying mechanistic causes of
Richard S Judson, Matthew T Martin, Peter P Egeghy   +2 more
exaly   +2 more sources

Computational toxicology at the European Commission's Joint Research Centre

Expert Opinion on Drug Metabolism and Toxicology, 2010
Importance of the field: The methods and tools of computational toxicology an essential and integrating pillar in the new paradigm of predictive toxicology which seeks to develop more efficient and effective means of assessing chemical toxicity, while ...
Aleksandra Mostrag-Szlichtyng, Andrew P Worth   +1 more
exaly   +2 more sources

Benzo[b]fluoranthene induces male reproductive toxicity and apoptosis via Akt-Mdm2-p53 signaling axis in mouse Leydig cells: Integrating computational toxicology and experimental approaches.

Food and Chemical Toxicology, 2023
This study aims to explore the male reproductive toxicity of Benzo[b]fluoranthene (BbF) and related mechanisms. The results of computational toxicology analysis indicated male reproductive toxicity of BbF was related to apoptosis of Leydig cells and that
Chaofeng Shi, F. Han, Xiao Jiang, Zhonghao Zhang, Yingqing Li, Jian-kang Wang, Shengqi Sun, Jin-yi Liu, Jia Cao   +8 more
semanticscholar   +1 more source

Applications of Molecular Dynamics Simulations in Computational Toxicology

Challenges and Advances in Computational Chemistry and Physics, 2019
Sugunadevi Sakkiah, Rebecca Kusko, Huixiao Hong   +2 more
exaly   +2 more sources

Integration of Computational Toxicology, Toxicogenomics Data Mining, and Omics Techniques to Unveil Toxicity Pathways

ACS Sustainable Chemistry and Engineering, 2021
Growing numbers of synthetic chemicals have potential endocrine-disrupting effects and cause potential ecological and health risks.
Xiaoqing Wang, Fei Li, Jingwen Chen, Chenglong Ji, Huifeng Wu   +4 more
semanticscholar   +1 more source

Nontarget Screening Analysis Combined with Computational Toxicology: A Promising Solution for Identification and Risk Assessment of Environmental Pollutants in the Big Data Era.

Environmental Science and Technology
Synthetic chemicals are intensively utilized in modern societies, and their mixtures pose significant health and ecological threats. Nontarget screening (NTS) analysis allows for the simultaneous chemical identification and quantitative reporting of tens
Pengyang Li, Bao Zhu, Jie Fu, Xian Liu, Kai Huang, Wenxiao Pan, Q. Xue, Haiyan Zhang, Aiqian Zhang, Jianjie Fu, Guibin Jiang   +10 more
semanticscholar   +1 more source

The Findable, Accessible, Interoperable, Reusable (FAIR) Lite Principles to ensure utility of computational toxicology models.

ALTEX
A broad range of computational models are available for animal-free chemical safety assessment. The models are used to predict a variety of endpoints, including adverse effects or apical endpoints, toxicokinetic properties and exposure, often from ...
M. Cronin, H. Basiri, S. Belfield, Swapnil Chavan, G. Chrysochoou, S. Enoch, J. Firman, A. Gomatam, Barry Hardy, Palle S Helmke, Judith C. Madden, Uko Maran, Erich March-Vila, Nikolai G Nikolov, Manuel Pastor, G. Piir, P. Popelier, S. Sild, Aljoša Smajić, N. Spînu, E. B. Wedebye   +20 more
semanticscholar   +1 more source

Use of computational toxicology (CompTox) tools to predict in vivo toxicity for risk assessment.

Regulatory toxicology and pharmacology : RTP, 2020
Computational Toxicology tools were used to predict toxicity for three pesticides: propyzamide (PZ), carbaryl (CB) and chlorpyrifos (CPF). The tools used included: a) ToxCast/Tox21 assays (AC50 s μM: concentration 50% maximum activity); b) in vitro-to-in
M. H. Silva
semanticscholar   +1 more source