Advancing computational toxicology in the big data era by artificial intelligence: data-driven and mechanism-driven modeling for chemical toxicity
HL Ciallella, H Zhu - Chemical research in toxicology, 2019 - ACS Publications
… network modeling showed certain advantages when dealing with big toxicity data, the
resulted neural network models … In vitro assays often investigate mechanistically relevant …
resulted neural network models … In vitro assays often investigate mechanistically relevant …
In silico Identification and Mechanism Exploration of Hepatotoxic Ingredients in Traditional Chinese Medicine
Q Wu, C Cai, P Guo, M Chen, X Wu, J Zhou… - Frontiers in …, 2019 - frontiersin.org
… Finally, we exemplified molecular mechanism of HILI by a case study of Bupleurum L. (… thus
it is difficult to explore the specific mixture activity and toxicity of plant ingredients just through …
it is difficult to explore the specific mixture activity and toxicity of plant ingredients just through …
Predictive multitask deep neural network models for ADME-Tox properties: learning from large data sets
J Wenzel, H Matter, F Schmidt - … information and modeling, 2019 - ACS Publications
… in the case of multitask networks by combining mechanistically … , particularly with respect to
sparse toxicology data, will be … With this approach and our case studies, we have contributed …
sparse toxicology data, will be … With this approach and our case studies, we have contributed …
Building and applying quantitative adverse outcome pathway models for chemical hazard and risk assessment
… use Bayesian network modeling to develop a qAOP network and how … ) can be found in
several case studies. We describe these … correlation with a mechanistic function may increase the …
several case studies. We describe these … correlation with a mechanistic function may increase the …
Deep learning-based structure-activity relationship modeling for multi-category toxicity classification: a case study of 10K Tox21 chemicals with high-throughput cell …
G Idakwo, S Thangapandian, J Luttrell IV… - Frontiers in …, 2019 - frontiersin.org
… performance metrics as shown in Supplementary Figure S2, we selected the top two
algorithms, DNN and RF, for further optimization and chemical toxicity classification in this study. …
algorithms, DNN and RF, for further optimization and chemical toxicity classification in this study. …
Using attribution to decode binding mechanism in neural network models for chemistry
… network model, a task that has proved difficult across many domains. Here we show how the
binding mechanism learned by deep neural network models can … We find that networks that …
binding mechanism learned by deep neural network models can … We find that networks that …
Exploration of computational approaches to predict the toxicity of chemical mixtures
S Kar, J Leszczynski - Toxics, 2019 - mdpi.com
… toxicity, prioritizing chemicals, identifying risk and assessing, followed by managing, the risk.
In many cases, the mechanism behind the toxicity from … in two case studies employing four …
In many cases, the mechanism behind the toxicity from … in two case studies employing four …
Development and analysis of an adverse outcome pathway network for human neurotoxicity
N Spinu, A Bal-Price, MTD Cronin, SJ Enoch… - … of toxicology, 2019 - Springer
… KEs in terms of mechanistic knowledge supported by empirical … The main aim of this study
was to develop an AOP network for … The uncertainty of the network model partly arises from the …
was to develop an AOP network for … The uncertainty of the network model partly arises from the …
… 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 …
compounds, indicated a pivotal role … the syndrome of dirty-toxicity blocking lung and the …
An insight into the molecular mechanism of berberine towards multiple cancer types through systems pharmacology
P Guo, C Cai, X Wu, X Fan, W Huang, J Zhou… - Frontiers in …, 2019 - frontiersin.org
… study, an integrated statistical network model … case studies against different cancer types
(HCC, LUAD, and BLCA) indicate that systems pharmacology approach applied in this study is …
(HCC, LUAD, and BLCA) indicate that systems pharmacology approach applied in this study is …