Journal of chemical information and modeling
Sep 12, 2025
A carcinogenicity assessment of possibly carcinogenic chemicals (International Agency for Research on Cancer: IARC class 2B) was conducted using a consensus framework constructed from three complementary machine learning models: BiLSTM with MACCS fin...
The accumulation of organic pollutants in the environment has significantly impacted the lives of flora and fauna, resulting in disruptions in the biological ecosystem. Carcinogenicity has been one of the most alarming adverse effects exhibited by th...
Mutation research. Genetic toxicology and environmental mutagenesis
Feb 26, 2025
This study aimed to develop an in silico model for predicting human carcinogenicity using advanced deep learning techniques, specifically Graph Neural Networks (GNN), through a multitask learning (MTL) approach. The MTL framework leveraged auxiliary ...
Journal of environmental science and health. Part C, Toxicology and carcinogenesis
Sep 3, 2024
The escalating apprehension surrounding the carcinogenic potential of chemicals emphasizes the imperative need for efficient methods of assessing carcinogenicity. Conventional experimental approaches such as in vitro and in vivo assays, albeit effect...
Expert opinion on drug metabolism & toxicology
May 27, 2024
INTRODUCTION: This review explores the transformative impact of machine learning (ML) on carcinogenicity prediction within drug development. It discusses the historical context and recent advancements, emphasizing the significance of ML methodologies...
The development of a rapid and accurate model for determining the genotoxicity and carcinogenicity of chemicals is crucial for effective cancer risk assessment. This study aims to develop a 1-day, single-dose model for identifying genotoxic hepatocar...
Regulatory toxicology and pharmacology : RTP
Jan 11, 2018
In vitro genotoxicity bioassays are cost-efficient methods of assessing potential carcinogens. However, many genotoxicity bioassays are inappropriate for detecting chemicals eliciting non-genotoxic mechanisms, such as tumour promotion, this necessita...
BACKGROUND: Substructure screening is widely applied to evaluate the molecular potency and ADMET properties of compounds in drug discovery pipelines, and it can also be used to interpret QSAR models for the design of new compounds with desirable phys...
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