molecular-docking

Documents about molecular-docking

• Theoretical investigation of the molecular structure and molecular docking of etoricoxib#201091Repositorio UNAB
• Design, synthesis, antioxidant activity, SAR, molecular docking, and ADME studies of novel hydroxyl-derived compounds#435548ARPHA OAI-PMH Endpoint
• CHARMM-GUI Ligand Docker for Molecular Docking with Various Docking Programs.#14939NCBI PubMed Central
• Dataset: network pharmacology, molecular docking and molecular dynamics analysis of pterostilbene targets in neurodegenerative diseases#206720RepOD Dataverse OAI Archive
• IDENTIFIKASI SENYAWA BAHAN ALAM SEBAGAI INHBITOR TIROSIN KINASE EGFR: SKRINING IN SILICO BERBASIS FARMAKOFOR DAN MOLECULAR DOCKING#932771Jurnal Fitofarmaka Indonesia
• Synthesis, characterization, DFT and molecular docking studies of acetone O-((2,5-dichlorophenyl)sulfonyl) oxime "Book Chapter"#406012Muş Alparslan University Institutional Repository
• Studi Docking Molekular Senyawa Turunan Kuinolin Terhadap Reseptor Estrogen-Α: Study of Molecular Docking of Quinoline Derivative Compounds against Estrogen-A Receptors#1003676Jurnal Surya Medika (JSM)
• Quinazolinone–hydroxamate derivatives as potential HDAC8 inhibitors: An integrated docking, ADME, DFT, and molecular dynamics study#466997ARPHA OAI-PMH Endpoint
• Anti-collagenase and anti-elastase activities of Ardisia elliptica Thunb. extract: in vitro and molecular docking insights#363011ARPHA OAI-PMH Endpoint
• In silico profiling, molecular docking, and RMSD prediction of novel chalcone-schiff base hybrid derivatives as HDAC2 inhibitors#990847African Journals Online
• Indole Metabolites as Modulators of Human Cholinesterases: A Kinetic and Molecular Docking Study with Comparison to Alzheimer's Drugs#315267Muğla Sıtkı Koçman University Institutional Repository
• Valeriana pilosa Roots Essential Oil: Chemical Composition, Antioxidant Activities, and Molecular Docking Studies on Enzymes Involved in Redox Biological Processes#936011Repositorio de Universidad Autónoma de Chile.
• Computational Investigation of Allostery in Dihydroorotate Dehydrogenase (DHODH)#195221İzmir Yüksek Teknoloji Enstitüsü
• The Art and Science of Molecular Docking.#222972NCBI PubMed Central
• Screening of core targets for Di(2-ethylhexyl) Phthalate-related gastric cancer based on machine learning, molecular docking, and SHAP analysis#376009PLOS
• Synthetic Sinapates: Antifungal, Molecular Docking, and ADMET Studies.#442968NCBI PubMed Central
• Identificação de ligantes da chiquimato quinase de Mycobacterium tuberculosis por docking molecular#946184Repositório PUCRS
• Molecular Docking and QSAR Analysis of N-(Ethylcarbamothioyl)benzamide Derivatives as Dual Estrogen-Alpha and Progesterone Receptors Inhibitor for Breast Cancer#308428Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya
• Prediction of pharmacokinetics and molecular docking of new 1,2,3,4-tetrahydropyrimidine derivatives linked to carbohydrazide by aromatic and heteroaromatic linkers#990845African Journals Online
• Smart execution of molecular docking simulations of a fully-flexible receptor model#946351Repositório PUCRS
• ConfDock: Atom-specific Uncertainty Quantification for Molecular Docking via Conformal Prediction#414272bioRxiv / medRxiv
• Study of Formyl and Phenyl Substituted Styrylpyrazolines: Synthesis, In Vitro Antibacterial Evaluation, and Molecular Docking against DNA Gyrase#194506Indonesian Journal of Pharmacy
• Ação do colesterol sobre a arquitetura da cromatina : docking molecular do colesterol ao nucleossomo#276264Repositório Institucional da UnB
• Investigating Quinclorac Binding to Human Serum Albumin using Spectroscopy and Molecular Docking#325017bioRxiv / medRxiv
• Molecular docking with multi-objective Particle Swarm Optimization#622714Bielefeld Pub
• Real-Time Quantitative PCR (RT-qPCR) Experiment Reports and Raw Data from Molecular Docking and Molecular Dynamics Simulations#464163Figshare
• Exploring the Vaccine Adjuvant Effect and Mechanism of Epimedium Using Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulations.#232280NCBI PubMed Central
• Molecular modeling of 7-propanamide benzoxaboroles as CPSF3 inhibitors through docking-based 3D-QSAR and molecular dynamics simulations.#338584NCBI PubMed Central
• Synthesis, characterization, and in silico studies of new benzohydrazide derivatives targeting EGFR kinase#349473ARPHA OAI-PMH Endpoint
• Structural dynamics of pathogenic ABCC8 single-nucleotide variants and their interactions with gliclazide#366060ARPHA OAI-PMH Endpoint
• Targeting endometriosis, preserving receptivity: Molecular insights into glycitein's selective action#667789African Journals Online
• Effects of <i>Passiflora edulis</i> Leaf Extract on Lipid Accumulation in HepG2 Cells: In Vitro Evidence and Molecular Docking Analysis Involving PPARα and SREBP-1#120185Europe PMC
• β-Caryophyllene-Rich Mercurialis perennis Leaf Essential Oil: GC-MS Profiling, Antioxidant Activity, Molecular Docking, and Molecular Dynamics Analysis.#193680NCBI PubMed Central
• Synthesis, Antitubercular Activity, and Computational Characterization of Novel Phenylpyrazole-Isoniazid Derivatives#248369Repositorio UNAB
• Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations.#305179NCBI PubMed Central
• Raw data of blind molecular docking for 2-<i>t</i>-Butyl-5-(dimethoxy-phosphoryl)-3-methyl-4-oxoimidazolidine-1-carboxylic acid, <i>t</i>-butyl ester and 1,2,4-benzenetricarboxylic acid, 1,2-dimethyl ester, showing the docking modes, binding affinities, and RMSD values relative to the best docking poses.#467983Figshare
• Investigation of the molecular network underlying PET-MPs-induced inflammatory bowel disease via integrated machine learning and molecular docking approaches.#631135NCBI PubMed Central
• Integration of network pharmacology, molecular docking, and molecular dynamics simulation to elucidate the mechanism of Psychotria rubra in depression treatment.#645291NCBI PubMed Central
• FReMI: a middleware to handle molecular docking simulations of fully-flexible receptor models in HPC environments#946323Repositório PUCRS
• Reproducibility, validation, and failure modes across classical and AI-driven molecular docking.#255260NCBI PubMed Central
• Molecular recognition of glycosaminoglycans and their sulfated deep-sea bacteria-derived mimetics, diabolican and infernan, by RANK, RANKL and OPG#676915HAL (France)
• Dataset: Repurposing Chlorhexidine as a Potential Anti-Virulence Agent in Pseudomonas aeruginosa [Molecular Docking Raw Data and Analysis]#658809Figshare
• Integrative analysis of NHANES, network toxicology, molecular docking, molecular dynamics, and in vitro experiments to elucidate the molecular mechanisms linking BPA to NAFLD#430066Figshare
• 2-Substituted-5-(4-substitutedsulfonylamido)benzoxazoles as potent cholinesterase inhibitors: Synthesis, in vitro, molecular docking, molecular dynamics simulation, and DFT studies#417326AVESIS
• Network toxicology & molecular docking: endocrine-disrupting chemicals induce prostate cancer - a system study.#30582NCBI PubMed Central
• Acaricidal activity of Laurus nobilis L. against Varroa destructor: nanoemulsion and molecular docking.#671285NCBI PubMed Central
• Síntese, Caracterização e Avaliação da Atividade Anticancerígena de Novos Híbridos de 1,2,3-Triazol e Ftalimid#465803RI UFPE
• Phytochemical Profiling and Antibacterial Activity of Moroccan Monofloral Honeys Against Multidrug-Resistant Uropathogens: In Vitro, ADMET, Molecular Docking, and Molecular Dynamics Approaches.#613413NCBI PubMed Central
• Unravelling the multi-target mechanism of methoxylated flavonoids in Parkinson's disease: Insights from network pharmacology and molecular dynamics#123357Europe PMC
• Synthesis, Biological Evaluation, DFT Calculations and Molecular Docking of 5-Arylidene-Thiazolidine-2,4-Dione Derivatives#923036HAL (France)

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