Steric effects in quantitative structure-activity relationships [PDF]
Pure and Applied Chemistry, 1978 Abstract
Tetsuro Fujita
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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
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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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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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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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3D-QSAR-based pharmacophore determination and design of novel DPP-4 inhibitors [PDF]
Scripta Medica, 2022 Background/Aim: Therapy of diabetes mellitus type 2 includes drugs that act as inhibitors of dipeptidyl peptidase 4 (DPP-4) enzyme. Several DPP-4 inhibitors are marketed today and although they have favourable safety profile and tolerability, they show ...
Rogić Sanja, Gagić Žarko
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QSAR studies for the acute toxicity of nitrobenzenes to the Tetrahymena pyriformis [PDF]
Journal of the Serbian Chemical Society, 2014 Quantitative structure-activity relationship (QSAR) models play a key role in finding the relationship between molecular structures and the toxicity of nitrobenzenes to Tetrahymena pyriformis.
Wang Dan-Dan +3 more
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Design of cinnamaldehyde amino acid Schiff base compounds based on the quantitative structure–activity relationship [PDF]
Royal Society Open Science, 2017 Cinnamaldehyde amino acid Schiff base (CAAS) is a new class of safe, bioactive compounds which could be developed as potential antifungal agents for fungal infections.
Hui Wang +6 more
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