Mechanisms of chemical carcinogenicity and mutagenicity: a review with implications for predictive toxicology

R Benigni, C Bossa - Chemical reviews, 2011 - ACS Publications
Mechanisms of Chemical Carcinogenicity and Mutagenicity: A Review with Implications for
Predictive Toxicology | Chemical Reviews ACS ACS Publications C&EN CAS Find my …

Quantitative structure-activity relationship (QSAR) studies on the toxic effects of nitroaromatic compounds (NACs): A systematic review

T Huang, G Sun, L Zhao, N Zhang, R Zhong… - International Journal of …, 2021 - mdpi.com
Nitroaromatic compounds (NACs) are ubiquitous in the environment due to their extensive
industrial applications. The recalcitrance of NACs causes their arduous degradation …

CarcinoPred-EL: Novel models for predicting the carcinogenicity of chemicals using molecular fingerprints and ensemble learning methods

L Zhang, H Ai, W Chen, Z Yin, H Hu, J Zhu, J Zhao… - Scientific reports, 2017 - nature.com
Carcinogenicity refers to a highly toxic end point of certain chemicals, and has become an
important issue in the drug development process. In this study, three novel ensemble …

Applications of machine learning methods in drug toxicity prediction

L Zhang, H Zhang, H Ai, H Hu, S Li… - Current topics in …, 2018 - ingentaconnect.com
Toxicity evaluation is an important part of the preclinical safety assessment of new drugs,
which is directly related to human health and the fate of drugs. It is of importance to study …

Applications of 2D descriptors in drug design: a DRAGON tale

AM Helguera, RD Combes… - Current topics in …, 2008 - ingentaconnect.com
In order to minimize expensive drug failures, is essential to determine potential activity,
toxicity and ADME problems as early as possible. In view of the large libraries of compounds …

Systematic QSAR and iQCCR modelling of fused/non-fused aromatic hydrocarbons (FNFAHs) carcinogenicity to rodents: Reducing unnecessary chemical synthesis …

F Li, T Fan, G Sun, L Zhao, R Zhong, Y Peng - Green Chemistry, 2022 - pubs.rsc.org
Carcinogenicity of chemicals is a highly concerning toxicological endpoint closely
associated with human health. To implement the 3R principles of animal studies in the …

Variable selection methods in QSAR: an overview

MP Gonzalez, C Teran, L Saiz-Urra… - Current topics in …, 2008 - ingentaconnect.com
Variable selection is a procedure used to select the most important features to obtain as
much information as possible from a reduced amount of features. The selection stage is …

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 …

Cytotoxicity of selected imidazolium-derived ionic liquids in the human Caco-2 cell line. Sub-structural toxicological interpretation through a QSAR study

A García-Lorenzo, E Tojo, J Tojo, M Teijeira… - Green chemistry, 2008 - pubs.rsc.org
Room-temperature ionic liquids (ILs) are considered green chemicals that may replace
volatile organic solvents currently used by industry. However, toxicological effects of ILs are …

Important but overlooked potential risks of substituted polycyclic aromatic hydrocarbon: Looking below the tip of the iceberg

X Zhang, X Wang, X Zhao, Z Tang, W Liang… - Reviews of …, 2022 - Springer
Substituted polycyclic aromatic hydrocarbons (PAHs) are PAH derivatives in which
substituents replace hydrogen atoms on the aromatic benzene ring, or N/S/O atoms replace …