AIMC Topic: Carcinogens

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Novel Uses of In Vitro Data to Develop Quantitative Biological Activity Relationship Models for in Vivo Carcinogenicity Prediction.

Molecular informatics Mar 25, 2015
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 have shown that not all in vitro assays can contribute as equal p...
Machine Learning Databases, Factual Models, Biological Carcinogens
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A graph neural network approach for molecule carcinogenicity prediction.

Bioinformatics (Oxford, England) Jun 24, 2022
MOTIVATION: Molecular carcinogenicity is a preventable cause of cancer, but systematically identifying carcinogenic compounds, which involves performing experiments on animal models, is expensive, time consuming and low throughput. As a result, carci...
Neural Networks, Computer Forecasting Animals Mutagens Carcinogens
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PySmash: Python package and individual executable program for representative substructure generation and application.

Briefings in bioinformatics Sep 2, 2021
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...
Humans Machine Learning Software Drug Discovery Computational Biology Drug Screening Assays, Antitumor Carcinogens Carcinogenicity Tests
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Evaluation of genotoxicity after acute and chronic exposure to 2,4-dichlorophenoxyacetic acid herbicide (2,4-D) in rodents using machine learning algorithms.

The Journal of toxicological sciences Jan 1, 2020
2,4-Dichlorophenoxyacetic acid (2,4-D) is one of the most widely used herbicides in the world, but its mutagenic and carcinogenic potential is still controversial. We simulated environmental exposure to 2,4-D, with the objective of evaluating the gen...
Machine Learning Algorithms Animals Male Time Factors Mice Rats, Wistar DNA Damage Environmental Exposure Herbicides Comet Assay Mutagens Inhalation Exposure Micronucleus Tests Mutagenicity Tests 2,4-Dichlorophenoxyacetic Acid Carcinogens
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[Construction of a High-precision Chemical Prediction System Using Human ESCs].

Yakugaku zasshi : Journal of the Pharmaceutical Society of Japan Jan 1, 2018
　Toxicity prediction based on stem cells and tissue derived from stem cells plays a very important role in the fields of biomedicine and pharmacology. Here we report on qRT-PCR data obtained by exposing 20 compounds to human embryonic stem (ES) cells...
Humans Support Vector Machine Phenols Benzhydryl Compounds Quantitative Structure-Activity Relationship Toxicity Tests Carcinogens Embryonic Stem Cells Neurotoxins Permethrin
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