Advancing chemical carcinogenicity prediction modeling: opportunities and challenges

A Mittal, G Ahuja - Trends in Pharmacological Sciences, 2023 - cell.com
Carcinogenicity assessment of any compound is a laborious and expensive exercise with
several associated ethical and practical concerns. While artificial intelligence (AI) offers …

DeepCarc: Deep learning-powered carcinogenicity prediction using model-level representation

T Li, W Tong, R Roberts, Z Liu… - Frontiers in artificial …, 2021 - frontiersin.org
Carcinogenicity testing plays an essential role in identifying carcinogens in environmental
chemistry and drug development. However, it is a time-consuming and label-intensive …

Artificial intelligence uncovers carcinogenic human metabolites

A Mittal, SK Mohanty, V Gautam, S Arora… - Nature Chemical …, 2022 - nature.com
The genome of a eukaryotic cell is often vulnerable to both intrinsic and extrinsic threats
owing to its constant exposure to a myriad of heterogeneous compounds. Despite the …

AI and SAR approaches for predicting chemical carcinogenicity: survey and status report

AM Richard, R Benigni - 2002 - Taylor & Francis
A wide variety of artificial intelligence (AI) and structure-activity relationship (SAR)
approaches have been applied to tackling the general problem of predicting rodent …

Combining machine learning models of in vitro and in vivo bioassays improves rat carcinogenicity prediction

D Guan, K Fan, I Spence, S Matthews - Regulatory Toxicology and …, 2018 - Elsevier
In vitro genotoxicity bioassays are cost-efficient methods of assessing potential carcinogens.
However, many genotoxicity bioassays are inappropriate for detecting chemicals eliciting …

Deciphering exogenous chemical carcinogenicity through interpretable deep learning: A novel approach for evaluating atmospheric pollutant hazards

H Zhang, H Yi, Y Hao, L Zhao, W Pan, Q Xue… - Journal of Hazardous …, 2024 - Elsevier
Cancer remains a significant global health concern, with millions of deaths attributed to it
annually. Environmental pollutants play a pivotal role in cancer etiology and contribute to the …

TOXRIC: a comprehensive database of toxicological data and benchmarks

L Wu, B Yan, J Han, R Li, J Xiao, S He… - Nucleic Acids …, 2023 - academic.oup.com
The toxic effects of compounds on environment, humans, and other organisms have been a
major focus of many research areas, including drug discovery and ecological research …

Novel uses of in vitro data to develop quantitative biological activity relationship models for in vivo carcinogenicity prediction

P Pradeep, RJ Povinelli, SJ Merrill… - Molecular …, 2015 - Wiley Online Library
The availability of large in vitro datasets enables better insight into the mode of action of
chemicals and better identification of potential mechanism (s) of toxicity. Several studies …

Merging Applicability Domains for in Silico Assessment of Chemical Mutagenicity

R Liu, A Wallqvist - Journal of Chemical Information and Modeling, 2014 - ACS Publications
Using a benchmark Ames mutagenicity data set, we evaluated the performance of molecular
fingerprints as descriptors for developing quantitative structure–activity relationship (QSAR) …

Recent progress in machine learning approaches for predicting carcinogenicity in drug development

NQK Le, TX Tran, PA Nguyen, TT Ho… - Expert Opinion on Drug …, 2024 - Taylor & Francis
Introduction This review explores the transformative impact of machine learning (ML) on
carcinogenicity prediction within drug development. It discusses the historical context and …