[HTML][HTML] Drug discovery with explainable artificial intelligence

J Jiménez-Luna, F Grisoni, G Schneider - Nature Machine Intelligence, 2020 - nature.com
Deep learning bears promise for drug discovery, including advanced image analysis,
prediction of molecular structure and function, and automated generation of innovative …

[HTML][HTML] Medical deep learning—A systematic meta-review

J Egger, C Gsaxner, A Pepe, KL Pomykala… - Computer methods and …, 2022 - Elsevier
Deep learning has remarkably impacted several different scientific disciplines over the last
few years. For example, in image processing and analysis, deep learning algorithms were …

MS2Tox machine learning tool for predicting the ecotoxicity of unidentified chemicals in water by nontarget LC-HRMS

P Peets, WC Wang, M MacLeod… - Environmental …, 2022 - ACS Publications
To achieve water quality objectives of the zero pollution action plan in Europe, rapid
methods are needed to identify the presence of toxic substances in complex water samples …

A review on the recent applications of deep learning in predictive drug toxicological studies

K Sinha, N Ghosh, PC Sil - Chemical Research in Toxicology, 2023 - ACS Publications
Drug toxicity prediction is an important step in ensuring patient safety during drug design
studies. While traditional preclinical studies have historically relied on animal models to …

Machine learning in predictive toxicology: recent applications and future directions for classification models

MWH Wang, JM Goodman… - Chemical research in …, 2020 - ACS Publications
In recent times, machine learning has become increasingly prominent in predictive
toxicology as it has shifted from in vivo studies toward in silico studies. Currently, in vitro …

Artificial intelligence in food science and nutrition: a narrative review

T Miyazawa, Y Hiratsuka, M Toda… - Nutrition …, 2022 - academic.oup.com
In the late 2010s, artificial intelligence (AI) technologies became complementary to the
research areas of food science and nutrition. This review aims to summarize these …

[HTML][HTML] Artificial intelligence (AI)—it's the end of the tox as we know it (and I feel fine)

N Kleinstreuer, T Hartung - Archives of Toxicology, 2024 - Springer
The rapid progress of AI impacts diverse scientific disciplines, including toxicology, and has
the potential to transform chemical safety evaluation. Toxicology has evolved from an …

Deep learning-based conformal prediction of toxicity

J Zhang, U Norinder, F Svensson - Journal of chemical information …, 2021 - ACS Publications
Predictive modeling for toxicity can help reduce risks in a range of applications and
potentially serve as the basis for regulatory decisions. However, the utility of these …

Machine learning models for predicting cytotoxicity of nanomaterials

Z Ji, W Guo, EL Wood, J Liu, S Sakkiah… - Chemical Research …, 2022 - ACS Publications
The wide application of nanomaterials in consumer and medical products has raised
concerns about their potential adverse effects on human health. Thus, more and more …

[HTML][HTML] Accurate clinical toxicity prediction using multi-task deep neural nets and contrastive molecular explanations

B Sharma, V Chenthamarakshan, A Dhurandhar… - Scientific Reports, 2023 - nature.com
Explainable machine learning for molecular toxicity prediction is a promising approach for
efficient drug development and chemical safety. A predictive ML model of toxicity can reduce …