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
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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
doaj +2 more sources
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
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Predicting Antimicrobial Peptide Activity: A Machine Learning-Based Quantitative Structure–Activity Relationship Approach [PDF]
PharmaceuticsBackground: Peptides are a class of molecules that can be presented as good antimicrobials and with mechanisms that avoid resistance, and the design of peptides with good activity can be complex and laborious.
Eliezer I. Bonifacio-Velez de Villa +3 more
doaj +2 more sources
AdapTor: Adaptive Topological Regression for quantitative structure–activity relationship modeling [PDF]
Journal of CheminformaticsQuantitative structure–activity relationship (QSAR) modeling has become a critical tool in drug design. Recently proposed Topological Regression (TR), a computationally efficient and highly interpretable QSAR model that maps distances in the chemical ...
Yixiang Mao, Souparno Ghosh, Ranadip Pal
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Quantitative structure-activity relationship of some 1-benzylbenzimidazole derivatives as antifungal agents [PDF]
Acta Periodica Technologica, 2007 In the present study, the antifungal activity of some 1-benzylbenzimidazole derivatives against yeast Saccharomyces cerevisiae was investigated. The tested benzimidazoles displayed in vitro antifungal activity and minimum inhibitory concentration (MIC ...
Podunavac-Kuzmanović Sanja O. +2 more
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Platinum(IV) compounds as potential drugs: a quantitative structure-activity relationship study [PDF]
BioImpacts, 2023 Introduction: Machine learning methods, coupled with a tremendous increase in computer power in recent years, are promising tools in modern drug design and drug repurposing.
Jurica Novak +4 more
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A practical overview of quantitative structure-activity relationship [PDF]
, 2009 EXCLI Journal ; Vol.
Isarankura-Na-Ayudhya, Chartchalerm +3 more
openaire +5 more sources