Structure Activity Relationship (qsar) - Catalysis

Relevant Publications

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

Issue Release: 2025

A computational approach to drug design for multiple sclerosis via QSPR modeling, chemical graph theory, and multi-criteria decision analysis.

Issue Release: 2025

Machine learning assisted classification RASAR modeling for the nephrotoxicity potential of a curated set of orally active drugs.

Issue Release: 2025

Enhanced removal of sulfonamide antibiotics in water using high-performance S-nZVI/BC derived from rice straw.

Issue Release: 2025

Updates on Intrinsic Medicinal Chemistry of 1,4-dihydropyridines, Perspectives on Synthesis and Pharmacokinetics of Novel 1,4-dihydropyrimidines as Calcium Channel Blockers: Clinical Pharmacology.

Issue Release: 2025

Applicability Domain for Trustable Predictions.

Issue Release: 2025

The Database Makes the Poison: How the Selection of Datasets in QSAR Models Impacts Toxicant Prediction of Higher Tier Endpoints.

Issue Release: 2024

Synthesis, biological evaluation, theoretical calculations, QSAR and molecular docking studies of novel arylaminonaphthols as potent antioxidants and BChE inhibitors.

Issue Release: 2024

Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions.

Issue Release: 2024

Amphiphilic amidines as potential plasmic membrane-targeting antifungal agents: synthesis, bio-activities and QSAR.

Issue Release: 2024

An in Silico Study on Human Carcinogenicity Mechanism of Polybrominated Biphenyls Exposure.

Issue Release: 2024

Quantitative Read-Across Structure-Activity Relationship (q-RASAR): A novel approach to estimate the subchronic oral safety (NOAEL) of diverse organic chemicals in rats.

Issue Release: 2024

Synthesis, kinetic studies, and QSAR of dinucleoside polyphosphate derivatives as human AK1 inhibitors.

Issue Release: 2024

Potent inhibition of human and rat 17β-hydroxysteroid dehydrogenase 1 by curcuminoids and the metabolites: 3D QSAR and in silico docking analysis.

Issue Release: 2024

Molecular Mechanistic Insights into Dipeptidyl Peptidase-IV Inhibitory Peptides to Decipher the Structural Basis of Activity.

Issue Release: 2024

Discovery of potential anti- natural products and their mechanistic studies using machine learning and molecular dynamic simulations.

Issue Release: 2024

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

Designing of xanthine-based DPP-4 inhibitors: a structure-guided alignment dependent Multifacet 3D-QSAR modeling, and molecular dynamics simulation study.

Issue Release: 2024

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Structure Activity Relationship (qsar) - Catalysis

Relevant Publications

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