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
doaj +3 more sources
Large-Scale Screening of Antifungal Peptides Based on Quantitative Structure-Activity Relationship. [PDF]
ACS Med Chem Lett, 2022 Antifungal peptides are effective, biocompatible, and biodegradable, and thus, they are promising to be the next generation of drugs for treating infections caused by fungi.
Zhang J +8 more
europepmc +2 more sources
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 +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
doaj +2 more sources
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
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
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
doaj +2 more sources
Frontiers in Microbiology, 2019 Besides their established antioxidant activity, many phenolic compounds may exhibit significant antibacterial activity. Here, the effect of a large dataset of 35 polyphenols on the growth of 6 foodborne pathogenic or food-spoiling bacterial strains ...
Lynda Bouarab-Chibane +8 more
doaj +2 more sources
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
doaj +2 more sources