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Topological regression as an interpretable and efficient tool for quantitative structure-activity relationship modeling
Quantitative structure-activity relationship (QSAR) modeling is a powerful tool for drug discovery, yet the lack of interpretability of commonly used...
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Hybrid 2D/3D-quantitative structure–activity relationship studies on the bioactivities and molecular mechanism of antibacterial peptides
Antimicrobial peptide (AMP) is the polypeptide, which protects the organism avoiding attack from pathogenic bacteria. Studies have shown that there...
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Insights into the quantitative structure–activity relationship for ionic liquids: a bibliometric map** analysis
Environmental protection and sustainability is the development goal that countries all over the world are pursuing. Ionic liquids (ILs), as a new...
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Quantitative structure–activity relationship predicting toxicity of pesticides towards Daphnia magna
Global pesticide usage reaching 2.7 million metric tons annually, brings a grave threat to non-target organisms, especially aquatic organisms,...
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Unveiling critical structural features for effective HDAC8 inhibition: a comprehensive study using quantitative read-across structure–activity relationship (q-RASAR) and pharmacophore modeling
Histone deacetylases constitute a group of enzymes that participate in several biological processes. Notably, inhibiting HDAC8 has become a...
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Quantitative Read-Across (q-RA) and Quantitative Read-Across Structure–Activity Relationships (q-RASAR)—Genesis and Model Development
Recently the concept of read-across has been applied to machine-learning-based supervised predictions for quantitative-read-across (q-RA) which have...
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Automated machine learning approach for develo** a quantitative structure–activity relationship model for cardiac steroid inhibition of Na+/K+-ATPase
BackgroundQuantitative structure–activity relationship (QSAR) modeling is a method of characterizing the relationship between chemical structures and...
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Multitask Learning for Quantitative Structure–Activity Relationships: A Tutorial
Multitask learning allows to model multiple tasks simultaneously through information sharing. In the context of quantitative structure–activity...
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A Quantitative Structure-Activity Relationship Approach to Determine Biotoxicity of Amide Herbicides for Ecotoxicological Risk Assessment
Amide herbicides have been widely applied in agriculture and found to be widespread and affect nontarget organisms in the environment. To better...
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Read-Across and Quantitative Structure–Activity Relationships (QSAR) for Making Predictions and Data Gap-Filling
Read-across is originally a non-statistical grou** approach for data gap filling. The grou** of chemicals may be done based on similarities in...
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Structure-activity relationship of pharmacophores and toxicophores: the need for clinical strategy
ObjectivesSometimes clinical efficacy and potential risk of therapeutic and toxic agents are difficult to predict over a long period of time. Hence...
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Quantitative Structure–Activity Relationship Analysis and Validation of New DNA Gyrase Inhibitors
Quantitative structure–activity relationship (QSAR) analysis was carried out for a series of 61 compounds with thiazole and benzthiazole moiety for...
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Automatic Quantitative Structure–Activity Relationship Modeling to Fill Data Gaps in High-Throughput Screening
Advances in high-throughput screening (HTS) revolutionized the environmental and health sciences data landscape. However, new compounds still need to...
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Web-Based Quantitative Structure–Activity Relationship Resources Facilitate Effective Drug Discovery
Traditional drug discovery effectively contributes to the treatment of many diseases but is limited by high costs and long cycles. Quantitative...
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Antimicrobial activity of quaternary ammonium salts: structure-activity relationship
Compounds with antimicrobial activity have gained much attention in research due to the outbreak of coronavirus disease 2019 (COVID-19). Quaternary...
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Quantitative structure–activity relationship modeling for predication of inhibition potencies of imatinib derivatives using SMILES attributes
Chronic myelogenous leukemia (CML) which is resulted from the BCR-ABL tyrosine kinase (TK) chimeric oncoprotein, is a malignant clonal disorder of...
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3D quantitative structure–activity relationships study on anti-gastric cancer of chrysin derivatives
In this paper, 3D-QSAR models were constructed to conduct a preliminary study on the structure–activity relationship of chrysin. The...
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The relationship between starch synthesis enzyme activity, gene expression, and amylopectin fine structure in waxy maize
Two waxy maize hybrids were selected to explore the relationship between amylopectin fine structure and gene expression of starch synthesis-related...
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Theoretical simulation of the structure–activity relationship of polyimide dielectric constant and analysis of its linear regression model
In this paper, two calculation methods, quantum mechanics and molecular dynamics, are used to simulate the polyimides with 12 different molecular...
