ArticleSaudi journal of biological sciences2019
CORAL: Building up QSAR models for the chromosome aberration test.
Article in Saudi journal of biological sciences, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Comparative Chemical Space Analysis of Pesticides and Substances with Genotoxicity Data.Chemical research in toxicology · 2025Article
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- MicotoXilico: An Interactive Database to Predict Mutagenicity, Genotoxicity, and Carcinogenicity of Mycotoxins.Toxins · 2023Article
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- Quantitative structure-activity relationship modeling for predication of inhibition potencies of imatinib derivatives using SMILES attributes.Scientific reports · 2022Article
- A regression-based QSAR-model to predict acute toxicity of aromatic chemicals in tadpoles of the Japanese brown frog (Rana japonica): Calibration, validation, and future developments to support risk assessment of chemicals in amphibians.The Science of the total environment · 2022Article
- Quantitative structure-activity relationship models for genotoxicity prediction based on combination evaluation strategies for toxicological alternative experiments.Scientific reports · 2021Article
- Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors.Journal of molecular structure · 2021Article
- Application 2D Descriptors and Artificial Neural Networks for Beta-Glucosidase Inhibitors Screening.Molecules (Basel, Switzerland) · 2020Article
- The use of fast molecular descriptors and artificial neural networks approach in organochlorine compounds electron ionization mass spectra classification.Environmental science and pollution research international · 2019Article
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4 authors.
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Abstract
A high level of chromosomal aberrations in peripheral blood lymphocytes may be an early marker of cancer risk, but data on risk of specific cancers and types of chromosomal aberrations are limited. Consequently, the development of predictive models for chromosomal aberrations test is important task. Majority of models for chromosomal aberrations test are so-called knowledge-based rules system. The CORAL software (http://www.insilico.eu/coral, abbreviation of "CORrelation And Logic") is an alternative for knowledge-based rules system. In contrast to knowledge-based rules system, the CORAL software gives possibility to estimate the influence upon the predictive potential of a model of different molecular alerts as well as different splits into the training set and validation set. This possibility is not available for the approaches based on the knowledge-based rules system. Quantitative Structure-Activity Relationships (QSAR) for chromosome aberration test are established for five random splits into the training, calibration, and validation sets. The QSAR approach is based on representation of the molecular structure by simplified molecular input-line entry system (SMILES) without data on physicochemical and/or biochemical parameters. In spite of this limitation, the statistical quality of these models is quite good.
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