Quantitative Structure Activity Relationship (qsar) Modeling - Toxicology

Relevant Publications

Applicability Domain for Trustable Predictions.

Issue Release: 2025

Modeling the Blood-Brain Barrier Permeability of Potential Heterocyclic Drugs via Biomimetic IAM Chromatography Technique Combined with QSAR Methodology.

Issue Release: 2024

Computer-Aided Design and Biological Evaluation of Diazaspirocyclic DR Antagonists.

Issue Release: 2024

Identification of Novel Tyrosinase Inhibitors with Nanomolar Potency Using Virtual Screening Approaches.

Issue Release: 2024

Monte Carlo Optimization Method Based QSAR Modeling of Placental Barrier Permeability.

Issue Release: 2024

Computational-based investigation of antioxidative potential polyphenolic compounds of Salvia officinalis L.: combined DFT and molecular docking approaches.

Issue Release: 2024

Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction.

Issue Release: 2024

Identification of Novel EGFR Inhibitors for the Targeted Therapy of Colorectal Cancer Using Pharmacophore Modelling, Docking, Molecular Dynamic Simulation and Biological Activity Prediction.

Issue Release: 2024

Machine Learning-Based Approach to Identify Inhibitors of Sterol-14-Alpha Demethylase: A Study on Chagas Disease.

Issue Release: 2024

Unlocking the Potential of High-Quality Dopamine Transporter Pharmacological Data: Advancing Robust Machine Learning-Based QSAR Modeling.

Issue Release: 2024

Prioritizing Asthma Treatment Drugs through Multicriteria Decision Making.

Issue Release: 2024

Establishing short-term occupational exposure limits (STELs) for sensory irritants using predictive and respiratory rate depression (RD) models.

Issue Release: 2024

Generalizability Improvement of Interpretable Symbolic Regression Models for Quantitative Structure-Activity Relationships.

Issue Release: 2024

3D-QSAR Studies on High-affinity Phosphodiestera.

Issue Release: 2024

Control list of high-priority chemicals based on 5-HT-RI functionality and the human health interference effects selective CNN-GRU deep learning model.

Issue Release: 2024

Evaluation of in silico model predictions for mammalian acute oral toxicity and regulatory application in pesticide hazard and risk assessment.

Issue Release: 2024

Development and experimental validation of 3D QSAR models for the screening of thyroid peroxidase inhibitors using integrated methods of computational chemistry.

Issue Release: 2024

A Comparison of In Vitro Metabolic Clearance of Various Regulatory Fish Species Using Hepatic S9 Fractions.

Issue Release: 2024

Predicting Chemical Immunotoxicity through Data-Driven QSAR Modeling of Aryl Hydrocarbon Receptor Agonism and Related Toxicity Mechanisms.

Issue Release: 2024

In-silico mechanistic analysis of adsorption of Iodinated Contrast Media agents on graphene surface.

Issue Release: 2024

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