In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways

J Hemmerich, GF Ecker - Wiley Interdisciplinary Reviews …, 2020 - Wiley Online Library
Mechanistic toxicology revolves around investigating the … However, all case-studies show
that the approach is highly … This is summarized in a final review of the conducted case studies

Graph attention convolutional neural network model for chemical poisoning of honey bees' prediction

F Wang, JF Yang, MY Wang, CY Jia, XX Shi, GF Hao… - Science Bulletin, 2020 - Elsevier
… acute toxicity and oral acute toxicitymodels more flexible for better performance. We
combined UG and CNN with the attention mechanism to construct our deep GACNN learning model

Quantitative adverse outcome pathway (qAOP) models for toxicity prediction

N Spinu, MTD Cronin, SJ Enoch, JC Madden… - … of toxicology, 2020 - Springer
Mechanistic qAOP models utilise mathematical functions … in understanding the mechanism
of toxicity and associated … population level, and organ toxicity, eg chronic kidney disease, …

Approaches to test the neurotoxicity of environmental contaminants in the zebrafish model: From behavior to molecular mechanisms

JA Fitzgerald, S Könemann… - … Toxicology and …, 2021 - Wiley Online Library
… Such validation tests are of utmost importance for uncovering the mechanism of toxicity
and for the development of novel biomarkers, in particular with regard to neurotoxicity. …

… mechanism of Qingfei Paidu Decoction and Ma Xing Shi Gan Decoction against Coronavirus Disease 2019 (COVID-19): in silico and experimental study

R Yang, H Liu, C Bai, Y Wang, X Zhang, R Guo… - Pharmacological …, 2020 - Elsevier
network model of QFPD, established by predicting and collecting the targets of identified
compounds, indicated a pivotal role … the syndrome of dirty-toxicity blocking lung and the …

A next-generation risk assessment case study for coumarin in cosmetic products

MT Baltazar, S Cable, PL Carmichael… - Toxicological …, 2020 - academic.oup.com
… Systemic toxicity was assessed using a battery of in vitro NAMs to identify points of …
case study demonstrated the value of integrating exposure science, computational modeling

Toxicity testing in the 21st century: progress in the past decade and future perspectives

D Krewski, ME Andersen, MG Tyshenko… - … of toxicology, 2020 - Springer
Case study prototypes indicating how these new approaches to toxicity testing, exposure …
developed to aid the use of mechanistic studies in chemical risk assessment and especially …

[HTML][HTML] Species sensitivity to toxic substances: Evolution, ecology and applications

D Spurgeon, E Lahive, A Robinson, S Short… - Frontiers in …, 2020 - frontiersin.org
… Here we highlight how mechanistic information that is increasingly available for a range of
… support more mechanistically driven toxicology including by the identification and analysis of …

[HTML][HTML] A critical perspective on 3D liver models for drug metabolism and toxicology studies

AS Serras, JS Rodrigues, M Cipriano… - Frontiers in cell and …, 2021 - frontiersin.org
… by presenting a comparative analysis of the IC 50 values for cytotoxicity and mechanistic
endpoints, obtained either with two-dimensional (2D) and 3D in vitro systems for the classical …

TCM network pharmacology: a new trend towards combining computational, experimental and clinical approaches

W Xin, W Zi-Yi, JH Zheng, LI Shao - Chinese journal of natural medicines, 2021 - Elsevier
… A systematic analysis of the network regulation mechanism of 47 health-strengthening (Fu-Zheng)
TCM herbs commonly used in cancer treatment was carried out, suggesting the …