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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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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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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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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Molecules, 2017 Diterpenoid alkaloids are extracted from plants. These compounds have broad biological activities, including effects on the cardiovascular system, anti-inflammatory and analgesic actions, and anti-tumor activity.
Xiao Li +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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Nonlinear Prediction of Quantitative Structure−Activity Relationships [PDF]
Journal of Chemical Information and Computer Sciences, 2004 Predicting the log of the partition coefficient P is a long-standing benchmark problem in Quantitative Structure-Activity Relationships (QSAR). In this paper we show that a relatively simple molecular representation (using 14 variables) can be combined with leading edge machine learning algorithms to predict logP on new compounds more accurately than ...
Peter Tiño +4 more
openaire +3 more sources
Beni-Suef University Journal of Basic and Applied Sciences, 2020 Background Prostate cancer is the most common non-cutaneous cancer in males and accounts for about 4% of all cancer-related deaths in males annually.
Fabian A. Ikwu +2 more
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