Comprehensive strategies of machine-learning-based quantitative structure-activity relationship models [PDF]
iScience, 2021 Summary: Early quantitative structure-activity relationship (QSAR) technologies have unsatisfactory versatility and accuracy in fields such as drug discovery because they are based on traditional machine learning and interpretive expert features.
Jiashun Mao +11 more
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An assessment of mutagenicity of chemical substances by (quantitative) structure–activity relationship [PDF]
Genes and Environment, 2020 Currently, there are more than 100,000 industrial chemicals substances produced and present in our living environments. Some of them may have adverse effects on human health.
Masamitsu Honma
doaj +3 more sources
Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review. [PDF]
Int J Mol Sci, 2021 Nitroaromatic compounds (NACs) are ubiquitous in the environment due to their extensive industrial applications. The recalcitrance of NACs causes their arduous degradation, subsequently bringing about potential threats to human health and environmental ...
Huang T +5 more
europepmc +2 more sources
Quantitative Structure Activity Relationship Models for the Antioxidant Activity of Polysaccharides. [PDF]
PLoS ONE, 2016 In this study, quantitative structure activity relationship (QSAR) models for the antioxidant activity of polysaccharides were developed with 50% effective concentration (EC50) as the dependent variable.
Zhiming Li +3 more
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Toward Novel Antioxidant Drugs: Quantitative Structure-Activity Relationship Study of Eugenol Derivatives [PDF]
Walisongo Journal of Chemistry, 2021 The study of the Quantitative Structure-Activity Relationship (QSAR) of eugenol compound and its derivatives towards antioxidant activities was conducted using electronic and molecular descriptors.
Priyagung Dhemi Widiakongko +1 more
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Steric effects in quantitative structure-activity relationships [PDF]
Pure and Applied Chemistry, 1978 Abstract
Tetsuro Fujita
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Quantitative Structure–Activity Relationship Evaluation of MDA-MB-231 Cell Anti-Proliferative Leads [PDF]
Molecules, 2021 In the present endeavor, for the dataset of 219 in vitro MDA-MB-231 TNBC cell antagonists, a (QSAR) quantitative structure–activity relationships model has been carried out.
Ajaykumar Gandhi +5 more
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Efficiency and Quantitative Structure-Activity Relationship of Monoaromatics Oxidation by Quinone-Activated Persulfate [PDF]
Frontiers in Chemistry, 2021 Quinones and quinone-containing organics have potential of activating persulfate to produce sulfate radical. In this work, the optimal condition for quinone activation of persulfate was investigated.
Jiaqi Shi +6 more
doaj +2 more sources
Evaluation of Cx43 Gap Junction Inhibitors Using a Quantitative Structure-Activity Relationship Model. [PDF]
Biomedicines, 2023 Producción CientíficaGap junctions (GJs) made of connexin-43 (Cx43) are necessary for the conduction of electrical impulses in the heart. Modulation of Cx43 GJ activity may be beneficial in the treatment of cardiac arrhythmias and other dysfunctions. The
Matusevičiūtė R +5 more
europepmc +3 more sources
Quantitative structure-activity relationship to elucidate human CYP2A6 inhibition by organosulfur compounds [PDF]
ADMET and DMPK, 2019 CYP2A6 is a human enzyme responsible for the metabolic elimination of nicotine, and it is also involved in the activation of procarcinogenic nitrosamines, especially those present in tobacco smoke.
Daniela Andrea Ramirez +3 more
doaj +4 more sources