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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Feature Extraction Methods in Quantitative Structure–Activity Relationship Modeling: A Comparative Study [PDF]
IEEE Access, 2020 Computational approaches for synthesizing new chemical compounds have resulted in a major explosion of chemical data in the field of drug discovery. The quantitative structure–activity relationship (QSAR) is a widely used classification and regression ...
Shrooq Alsenan +2 more
openalex +2 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
Cinnamic Derivatives as Antitubercular Agents: Characterization by Quantitative Structure–Activity Relationship Studies [PDF]
Molecules, 2020 Tuberculosis, caused by Mycobacterium tuberculosis (Mtb), remains one of the top ten causes of death worldwide and the main cause of mortality from a single infectious agent.
Cátia Teixeira +4 more
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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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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
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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
Quantitative Structure–Activity Relationship Modeling of Kinase Selectivity Profiles [PDF]
Molecules, 2017 The discovery of selective inhibitors of biological target proteins is the primary goal of many drug discovery campaigns. However, this goal has proven elusive, especially for inhibitors targeting the well-conserved orthosteric adenosine triphosphate ...
Sandeepkumar Kothiwale +3 more
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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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