Quantitative Structure Activity Relationships (qsar) - Toxicology

Relevant Publications

QSAR: Using the Past to Study the Present.

Issue Release: 2025

Prediction of physicochemical and pharmacokinetic properties of botanical constituents by computational models.

Issue Release: 2024

Investigating the electronic properties of edge glycine/biopolymer/graphene quantum dots.

Issue Release: 2024

Unveiling structural determinants for FXR antagonism in 1,3,4-trisubstituted-Pyrazol amide derivatives: A multi-scale in silico modelling approach.

Issue Release: 2024

Quantitative structure-insecticidal activity of essential oils on the human head louse ().

Issue Release: 2024

Prediction of freshwater ecotoxicological hazardous concentrations of major surfactants using the QSAR-ICE-SSD method.

Issue Release: 2024

The substitution sites of hydroxyl and galloyl groups determine the inhibitory activity of human pancreatic α-amylase in twelve tea polyphenol monomers.

Issue Release: 2024

Fluorinated Benzoxazinones Designed via MIA-QSAR, Docking, and Molecular Dynamics as Protoporphyrinogen IX Oxidase Inhibitors.

Issue Release: 2024

Discovery of Novel Acethydrazide-Containing Flavonol Derivatives as Potential Antifungal Agents.

Issue Release: 2024

The Composition of Triterpene Glycosides in the Sea Cucumber : Anticancer Activity of the Glycosides against Three Human Breast Cancer Cell Lines and Quantitative Structure-Activity Relationships (QSAR).

Issue Release: 2024

Deciphering Cathepsin K inhibitors: a combined QSAR, docking and MD simulation based machine learning approaches for drug design.

Issue Release: 2024

Relationships between the Photodegradation Reaction Rate and Structural Properties of Polymer Systems.

Issue Release: 2024

Discovery of novel bromodomain-containing protein 4 (BRD4-BD1) inhibitors combined with 3d-QSAR, molecular docking and molecular dynamics in silico.

Issue Release: 2024

A virtual insight into mushroom secondary metabolites: 3D-QSAR, docking, pharmacophore-based analysis and molecular modeling to analyze their anti-breast cancer potential.

Issue Release: 2024

Quantitative structure-activity relationship model development for estimating the predicted No-effect concentration of petroleum hydrocarbon and derivatives in the ecological risk assessment.

Issue Release: 2024

Examining evolutionary scale modeling-derived different-dimensional embeddings in the antimicrobial peptide classification through a KNIME workflow.

Issue Release: 2024

Cytotoxicity prediction of nano metal oxides on different lung cells via Nano-QSAR.

Issue Release: 2024

Toxicity of individual and mixture of organic compounds to P. Phosphoreum and S. Capricornutum using interpretable simple structural parameters.

Issue Release: 2024

QSAR Reveals Decreased Lipophilicity of Polar Residues Determines the Selectivity of Antimicrobial Peptide Activity.

Issue Release: 2024

In silico insights into the design of novel NR2B-selective NMDA receptor antagonists: QSAR modeling, ADME-toxicity predictions, molecular docking, and molecular dynamics investigations.

Issue Release: 2024

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Quantitative Structure Activity Relationships (qsar) - Toxicology

Relevant Publications

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