Quantitative Structure Activity Relationships - Toxicology

Relevant Publications

Automated Workflows for Data Curation and Machine Learning to Develop Quantitative Structure-Activity Relationships.

Issue Release: 2025

QSAR: Using the Past to Study the Present.

Issue Release: 2025

Design, synthesis and bactericidal activity of novel coumarin derivatives containing pyridinium salts.

Issue Release: 2024

A python based algorithmic approach to optimize sulfonamide drugs via mathematical modeling.

Issue Release: 2024

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

Issue Release: 2024

Butterfly Effect in Cytarabine: Combined NMR-NQR Experiment, Solid-State Computational Modeling, Quantitative Structure-Property Relationships and Molecular Docking Study.

Issue Release: 2024

ATENA: A Web-Based Tool for Modelling Metal Oxide Nanoparticles Based on NanoFingerprint Quantitative Structure-Activity Relationships.

Issue Release: 2024

The Histone Deacetylase Family: Structural Features and Application of Combined Computational Methods.

Issue Release: 2024

An automated computational data pipeline to rapidly acquire, score, and rank toxicological data for ecological hazard assessment.

Issue Release: 2024

Factors related to the quality and stability of partner relationships after stroke: A systematic literature review.

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

Origins of Selective Oxidation in Carbon-Based Nonradical Oxidation Processes toward Organic Pollutants: Quantitative Structure-Activity Relationships (QSARs).

Issue Release: 2024

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

Issue Release: 2024

A Kinetic Approach to Oxygen Radical Absorbance Capacity (ORAC): Restoring Order to the Antioxidant Activity of Hydroxycinnamic Acids and Fruit Juices.

Issue Release: 2024

Predicting the effect of chemicals on fruit using graph neural networks.

Issue Release: 2024

Organophosphate toxicity patterns: A new approach for assessing organophosphate neurotoxicity.

Issue Release: 2024

Ionic liquids as the effective technology for enhancing transdermal drug delivery: Design principles, roles, mechanisms, and future challenges.

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

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Is Juniperus Ever Used Medically?

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What Are Therapeutic Properties?

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