ReviewMonatshefte fur chemie2023
Molecular docking in organic, inorganic, and hybrid systems: a tutorial review.
Review in Monatshefte fur chemie, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 36 papers.
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Who cites it
36 citing papers in PubMed.
- Comparative Elemental Profiling and Differentiation Analysis ofInternational journal of molecular sciences · 2026Article
- Phytochemical Characterization, In Vitro Antifungal and Antidiabetic Activities of Stem and Flower From Ethanol Extract of Hyptis capitata.Chemistry & biodiversity · 2026Article
- Selection of Novel DNA Aptamers against HPV16 Biomarker, E6: AnACS omega · 2026Article
- Reproducibility, validation, and failure modes across classical and AI-driven molecular docking.Journal of computer-aided molecular design · 2026Review
- Polyurethane Cascade Depolymerization by a Combination of Thermal Pretreatment and Enzymatic Hydrolysis.ChemSusChem · 2026Article
- Data mining and experimental validation identify a core herb combination as a therapeutic agent for malignant lymphoma.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- In Silico Identification of Potential Biomarker-Binding Proteins for Noninvasive Diagnosis of Buruli Ulcer Disease.Bioinformatics and biology insights · 2026Article
- Exploration of Canarium odontophyllum fruit phytoconstituents as potential candidates against epilepsy using in silico studies.Journal, genetic engineering & biotechnology · 2025Article
- Comparative study of β-cyclodextrin derivatives with amlodipine inclusion complexes for enhanced solubility, drug release, and anticancer activity.International journal of pharmaceutics: X · 2025Article
- Assessing the accuracy of binding pose prediction for kinase proteins and 7-azaindole inhibitors: a study with AutoDock4, Vina, DOCK 6, and GNINA 1.0.RSC advances · 2025Article
- Pesticidal efficacy of some innovative phenyl benzoate-based heterocycles againstRSC advances · 2025Article
- Discovery of a Phenylalanine-Derived Natural Compound as a Potential Dual Inhibitor of MDM2 and MDMX.ChemMedChem · 2025Article
- In Silico ADME Methods Used in the Evaluation of Natural Products.Pharmaceutics · 2025Review
- Synergistic and Antagonistic Mechanisms ofMolecules (Basel, Switzerland) · 2025Article
- Microecologics and Exercise: Targeting the Microbiota-Gut-Brain Axis for Central Nervous System Disease Intervention.Nutrients · 2025Review
- Potential Benefits of In Silico Methods: A Promising Alternative in Natural Compound's Drug Discovery and Repurposing for HBV Therapy.Pharmaceuticals (Basel, Switzerland) · 2025Review
- In silico, in vitro, and in vivo characterization of thiamin-binding proteins from plant seeds.The Biochemical journal · 2025Article
- Repurposing FDA-Approved Drugs for Eumycetoma Treatment: Homology Modeling and Computational Screening of CYP51 Inhibitors.International journal of molecular sciences · 2025Article
- Molecular Docking in Drug Discovery: Techniques, Applications, and Advancements.Current medicinal chemistry · 2025Review
- Silico study: Hepatoprotective effects of capsaicin on the liver of aflatoxin B1-intoxicated mice (Open veterinary journal · 2025Article
Corrections and comments
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Authors and funding
2 authors.
Funding
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Abstract
Molecular docking simulation is a very popular and well-established computational approach and has been extensively used to understand molecular interactions between a natural organic molecule (ideally taken as a receptor) such as an enzyme, protein, DNA, RNA and a natural or synthetic organic/inorganic molecule (considered as a ligand). But the implementation of docking ideas to synthetic organic, inorganic, or hybrid systems is very limited with respect to their use as a receptor despite their huge popularity in different experimental systems. In this context, molecular docking can be an efficient computational tool for understanding the role of intermolecular interactions in hybrid systems that can help in designing materials on mesoscale for different applications. The current review focuses on the implementation of the docking method in organic, inorganic, and hybrid systems along with examples from different case studies. We describe different resources, including databases and tools required in the docking study and applications. The concept of docking techniques, types of docking models, and the role of different intermolecular interactions involved in the docking process to understand the binding mechanisms are explained. Finally, the challenges and limitations of dockings are also discussed in this review. Graphical abstract:
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.