Works matching DE "COMPUTER-assisted molecular modeling"
Results: 744
Incorporating specificity into optimization: evaluation of SPA using CSAR 2014 and CASF 2013 benchmarks.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 3, p. 219, doi. 10.1007/s10822-016-9897-0
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A review of the current trends in computational approaches in drug design and metabolism.
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- Discover Public Health, 2024, v. 21, n. 1, p. 1, doi. 10.1186/s12982-024-00229-3
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Dissection of the role of a Src homology 3 domain in the evolution of binding preference of paralogous proteins.
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- Genetics, 2024, v. 226, n. 1, p. 1, doi. 10.1093/genetics/iyad175
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Computer-aided modeling of the chemical process of drying of a moving dense multilayer mass of phosphorite pellets.
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- Doklady Chemistry, 2017, v. 475, n. 2, p. 188, doi. 10.1134/S0012500817080031
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Combining Network Pharmacology with Molecular Docking for Mechanistic Research on Thyroid Dysfunction Caused by Polybrominated Diphenyl Ethers and Their Metabolites.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/2961747
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Identification of Peptides as Novel Inhibitors to Target IFN-γ, IL-3, and TNF-α in Systemic Lupus Erythematosus.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/1124055
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Pharmacological Mechanism of Danggui-Sini Formula for Intervertebral Disc Degeneration: A Network Pharmacology Study.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5165075
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Cytotoxic and Antifungal Amides Derived from Ferulic Acid: Molecular Docking and Mechanism of Action.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/3598000
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Exploring the Molecular Mechanism of Action of Yinchen Wuling Powder for the Treatment of Hyperlipidemia, Using Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/9965906
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Study on the Mechanism of Liuwei Dihuang Pills in Treating Parkinson's Disease Based on Network Pharmacology.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/4490081
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Exploring Molecular Mechanisms Involved in the Development of the Depression-Like Phenotype in Interleukin-18-Deficient Mice.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/9975865
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Network Pharmacology-Based and Molecular Docking-Based Analysis of Suanzaoren Decoction for the Treatment of Parkinson's Disease with Sleep Disorder.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/1752570
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Probing the Peculiarity of EhRabX10, a pseudoRab GTPase, from the Enteric Parasite Entamoeba histolytica through In Silico Modeling and Docking Studies.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/9913625
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Green Biosynthesis, Antioxidant, Antibacterial, and Anticancer Activities of Silver Nanoparticles of Luffa acutangula Leaf Extract.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5125681
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Network Pharmacology-Based Identification of Potential Targets of Lonicerae japonicae Flos Acting on Anti-Inflammatory Effects.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5507003
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Molecular Docking and Simulation Studies of Antidiabetic Agents Devised from Hypoglycemic Polypeptide-P of Momordica charantia.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5561129
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A Network Pharmacology and Molecular Docking Strategy to Explore Potential Targets and Mechanisms Underlying the Effect of Curcumin on Osteonecrosis of the Femoral Head in Systemic Lupus Erythematosus.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5538643
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Network Pharmacology and Molecular Docking-Based Prediction of the Mechanism of Qianghuo Shengshi Decoction against Rheumatoid Arthritis.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6623912
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Molecular Mechanism of Jinchan Oral Liquid in the Treatment of Children with Respiratory Syncytial Virus Pneumonia Based on Network Pharmacology and Molecular Docking Technology.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6471400
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3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Identification of Tubulin Inhibitors with Potential Anticancer Activity.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6480804
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Exploring the Pharmacological Mechanisms of Tripterygium wilfordii Hook F against Cardiovascular Disease Using Network Pharmacology and Molecular Docking.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5575621
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Combining Well-Tempered Metadynamics Simulation and SPR Assays to Characterize the Binding Mechanism of the Universal T-Lymphocyte Tetanus Toxin Epitope TT830-843.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5568980
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An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/8853056
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Virtual Screening of Phytochemicals by Targeting HR1 Domain of SARS-CoV-2 S Protein: Molecular Docking, Molecular Dynamics Simulations, and DFT Studies.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6661191
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In Silico Characterization of Growth Differentiation Factors as Inhibitors of TNF-Alpha and IL-6 in Immune-Mediated Inflammatory Disease Rheumatoid Arthritis.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/5538535
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Immunoinformatics and Molecular Docking Studies Predicted Potential Multiepitope-Based Peptide Vaccine and Novel Compounds against Novel SARS-CoV-2 through Virtual Screening.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/1596834
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Immunoinformatic evaluation of the cross-presentation of donor major histocompatibility derived epitopes by recipient major histocompatibility class i molecules in transplantation rejection.
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- Indian Journal of Transplantation, 2023, v. 17, n. 4, p. 418, doi. 10.4103/ijot.ijot_4_22
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miR‐148a‐3p regulates proliferation and apoptosis of idiopathic gingival fibroma by targeting NPTX1.
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- Oral Diseases, 2024, v. 30, n. 4, p. 2136, doi. 10.1111/odi.14655
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EUROPattern Suite technology for computer-aided immunofluorescence microscopy in autoantibody diagnostics.
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- Lupus, 2015, v. 24, n. 4/5, p. 516, doi. 10.1177/0961203314559635
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Computational analysis of 3D printing: Selecting the better among newly released materials.
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- European Journal of Oral Sciences, 2024, v. 132, n. 3, p. 1, doi. 10.1111/eos.12987
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In vitro and in silico cholinesterase inhibitory and antioxidant effects of essential oils and extracts of two new Salvia fruticosa mill. cultivars (Turgut and Uysal) and GC-MS analysis of the essential oils.
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- International Journal of Environmental Health Research, 2024, v. 34, n. 2, p. 674, doi. 10.1080/09603123.2022.2163988
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Organophosphorus Flame Retardants and Metabolic Disruption: An in Silico, in Vitro, and in Vivo Study Focusing on Adiponectin Receptors.
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- Environmental Health Perspectives, 2024, v. 132, n. 11, p. 117003-1, doi. 10.1289/EHP14634
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Dose Addition in the Induction of Craniofacial Malformations in Zebrafish Embryos Exposed to a Complex Mixture of Food-Relevant Chemicals with Dissimilar Modes of Action.
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- Environmental Health Perspectives, 2022, v. 130, n. 4, p. 047003-1, doi. 10.1289/EHP9888
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Role of Hepatocyte- and Macrophage-Specific PPAR<sub>γ</sub> in Hepatotoxicity Induced by Diethylhexyl Phthalate in Mice.
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- Environmental Health Perspectives, 2022, v. 130, n. 1, p. 017005-1, doi. 10.1289/EHP9373
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Pharmacokinetic and molecular docking studies to design antimalarial compounds targeting Actin I.
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- Environmental Health Perspectives, 2021, v. 129, n. 10, p. 4
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Discovery of New Protein Targets of BPA Analogs and Derivatives Associated with Noncommunicable Diseases: A Virtual High-Throughput Screening.
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- Environmental Health Perspectives, 2021, v. 129, n. 3, p. 037009-1, doi. 10.1289/EHP7466
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Aromatic compounds and organic acids identified from Ganoderma formosanum exhibit synergistic anti-melanogenic effects.
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- Journal of Food & Drug Analysis, 2024, v. 32, n. 4, p. 532, doi. 10.38212/2224-6614.3509
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Urolithin A exhibits a neuroprotective effect against Alzheimer's disease by inhibiting DYRK1A activity.
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- Journal of Food & Drug Analysis, 2023, v. 31, n. 2, p. 358, doi. 10.38212/2224-6614.3462
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In-silico efficacy of potential phytomolecules from Ayurvedic herbs as an adjuvant therapy in management of COVID-19.
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- Journal of Food & Drug Analysis, 2021, v. 29, n. 4, p. 559, doi. 10.38212/2224-6614.3380
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A rapid strategy for screening high-efficiency PCSK9 inhibitors from Ginkgo biloba leaves by ligand fishing, HPLC-Q-TOF-MS and interdisciplinary assay.
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- Journal of Food & Drug Analysis, 2020, v. 28, n. 2, p. 79, doi. 10.38212/2224-6614.1061
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Potential mechanism of Taohong Siwu Decoction in preventing and treating postoperative delirium in intertrochanteric fracture patients based on retrospective analysis and network pharmacology.
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- Journal of Orthopaedic Surgery & Research, 2024, v. 19, p. 1, doi. 10.1186/s13018-024-04854-1
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Potential mechanism of Taohong Siwu Decoction in preventing and treating postoperative delirium in intertrochanteric fracture patients based on retrospective analysis and network pharmacology.
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- Journal of Orthopaedic Surgery & Research, 2024, v. 19, n. 1, p. 1, doi. 10.1186/s13018-024-04854-1
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Astaxanthin-mediated Nrf2 activation ameliorates glucocorticoid-induced oxidative stress and mitochondrial dysfunction and impaired bone formation of glucocorticoid-induced osteonecrosis of the femoral head in rats.
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- Journal of Orthopaedic Surgery & Research, 2024, v. 19, n. 1, p. 1, doi. 10.1186/s13018-024-04775-z
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Mechanism exploration of Osteoking in the treatment of lumbar disc herniation based on network pharmacology and molecular docking.
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- Journal of Orthopaedic Surgery & Research, 2024, p. 1, doi. 10.1186/s13018-024-04570-w
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Phytochemical screening, molecular docking, antifertility investigations, and ADME potential of various extracts of Pandanus odoratissimus leaves.
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- Journal of Complementary & Integrative Medicine, 2024, v. 21, n. 4, p. 490, doi. 10.1515/jcim-2024-0099
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The assessment of the mechanism of action of lauric acid in the context of oral cancer through integrative approach combining network pharmacology and molecular docking technology.
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- Journal of Complementary & Integrative Medicine, 2024, v. 21, n. 1, p. 101, doi. 10.1515/jcim-2023-0262
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Cinnamic acids as promising bioactive compounds for cancer therapy by targeting MAPK3: a computational simulation study.
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- Journal of Complementary & Integrative Medicine, 2023, v. 20, n. 3, p. 621, doi. 10.1515/jcim-2023-0046
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Arq Ajīb – a wonder Unani formulation for inhibiting SARS-CoV-2 spike glycoprotein and main protease – an in silico approach.
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- Journal of Complementary & Integrative Medicine, 2023, v. 20, n. 3, p. 637, doi. 10.1515/jcim-2021-0241
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Degradation product of curcumin restrain Salmonella typhimurium virulent protein L-asparaginase.
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- Journal of Complementary & Integrative Medicine, 2023, v. 20, n. 2, p. 413, doi. 10.1515/jcim-2021-0172
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Molecular docking and molecular dynamics approach to identify potential compounds in Huperzia squarrosa for treating Alzheimer's disease.
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- Journal of Complementary & Integrative Medicine, 2022, v. 19, n. 4, p. 955, doi. 10.1515/jcim-2021-0462
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