Works about VIRTUAL high-throughput screening (Drug development)
Results: 204
Virtual screening: hope, hype, and the fine line in between.
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- Expert Opinion on Drug Discovery, 2025, v. 20, n. 2, p. 145, doi. 10.1080/17460441.2025.2458666
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- Article
Synthesis of Novel 1,2,4-Triazole Derivatives of N-Benzyl-5-nitroisatin: Anticancer Activity, Anti-oxidant Activity, and Molecular Design.
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- Organic Preparations & Procedures International, 2025, v. 57, n. 1, p. 39, doi. 10.1080/00304948.2024.2365517
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- Article
Identification and Functional Annotation of Echium plantagineum Metallothioneins for Reduction in Heavy Metals in Soil Using Molecular Docking.
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- Nature Environment & Pollution Technology, 2025, v. 24, n. 1, p. 1, doi. 10.46488/NEPT.2025.v24i01.D1671
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- Article
In silico pentapeptide design for the inhibition between S100 calcium-binding A9 (S100A9) proteins.
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- Journal of Molecular Modeling, 2025, v. 31, n. 3, p. 1, doi. 10.1007/s00894-025-06298-8
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- Article
Elucidation of Callistemon lanceolatus -derived natural compounds in STAT 3 pathway against human cancer cells: in silico and in vitro studies.
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- Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1507002
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- Article
Unlocking Anti-Inflammatory Potential: Virtual Discovery and ADMET Evaluation of Novel Pyrazole-Based COX-II Inhibitors.
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- Indian Journal of Pharmaceutical Education & Research, 2025, v. 59, p. 312, doi. 10.5530/ijper.20256457
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- Article
CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00976-8
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- Article
Inactivation of NLRP3 inflammasome by dephosphorylation at Serine 658 alleviates glial inflammation in the mouse model of Parkinson's disease.
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- Molecular Neurodegeneration, 2025, v. 20, n. 1, p. 1, doi. 10.1186/s13024-025-00818-z
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- Article
Exploring the potential of compound–protein complex structure-free models in virtual screening using BlendNet.
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- Briefings in Bioinformatics, 2025, v. 26, n. 1, p. 1, doi. 10.1093/bib/bbae712
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- Article
Machine learning–enabled virtual screening indicates the anti-tuberculosis activity of aldoxorubicin and quarfloxin with verification by molecular docking, molecular dynamics simulations, and biological evaluations.
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- Briefings in Bioinformatics, 2025, v. 26, n. 1, p. 1, doi. 10.1093/bib/bbae696
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- Article
Identifying novel inhibitors against drug-resistant mutant CYP-51 Candida albicans: A computational study to combat fungal infections.
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- PLoS ONE, 2025, v. 20, n. 3, p. 1, doi. 10.1371/journal.pone.0318539
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- Article
Computational Drug Design Approaches for the Identification of Novel Antidiabetic Compounds from Natural Resources through Molecular Docking, ADMET, and Toxicological Studies.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 1057, doi. 10.1007/s12013-024-01540-1
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- Article
Molecular Modeling Studies of Similar Molecules to Selective Estrogen Receptor Degrader Elacestrant as Inhibitors of SARS-COV-2.
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- Cell Biochemistry & Biophysics, 2025, v. 83, n. 1, p. 741, doi. 10.1007/s12013-024-01506-3
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- Article
Exploring high-performance viscosity index improver polymers via high-throughput molecular dynamics and explainable AI.
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- NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01539-z
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- Article
In silico discovery of a novel potential allosteric PI3Kα inhibitor incorporating 2-oxopropyl urea targeting head and neck squamous cell carcinoma.
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- BMC Chemistry, 2025, v. 19, n. 1, p. 1, doi. 10.1186/s13065-025-01420-6
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- Article
Identification of potential diagnostic targets and therapeutic strategies for anoikis-related biomarkers in lung squamous cell carcinoma using machine learning and computational virtual screening.
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- Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2025.1500968
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- Article
Advances in the Development of Mitochondrial Pyruvate Carrier Inhibitors for Therapeutic Applications.
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- Biomolecules (2218-273X), 2025, v. 15, n. 2, p. 223, doi. 10.3390/biom15020223
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- Article
Identification of Furin Protease Small-Molecule Inhibitor with a 1,3-Thiazol-2-ylaminosulfonyl Scaffold.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 273, doi. 10.3390/ph18020273
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- Article
Repurposing FDA-Approved Agents to Develop a Prototype Helicobacter pylori Shikimate Kinase (HPSK) Inhibitor: A Computational Approach Using Virtual Screening, MM-GBSA Calculations, MD Simulations, and DFT Analysis.
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- Pharmaceuticals (14248247), 2025, v. 18, n. 2, p. 174, doi. 10.3390/ph18020174
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- Article
Preparation of Acetylcholinesterase Inhibitory Peptides from Yellowfin Tuna Pancreas Using Moderate Ultrasound-Assisted Enzymatic Hydrolysis.
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- Marine Drugs, 2025, v. 23, n. 2, p. 75, doi. 10.3390/md23020075
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- Article
Structure-Based Virtual Screening of Potential Inhibitors Targeting the Prolyl-tRNA Synthetase (PRS) in Eimeria tenella : Insights from Molecular Docking, ADMET Studies, and Molecular Dynamics Simulations.
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- Molecules, 2025, v. 30, n. 4, p. 790, doi. 10.3390/molecules30040790
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- Article
Exploring Marine Natural Compounds: Innovative Therapeutic Candidates Against Chagas Disease Through Virtual Screening and Molecular Dynamics.
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- Life (2075-1729), 2025, v. 15, n. 2, p. 192, doi. 10.3390/life15020192
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- Article
Discovery of non-retinoid compounds that suppress the pathogenic effects of misfolded rhodopsin in a mouse model of retinitis pigmentosa.
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- PLoS Biology, 2025, v. 23, n. 1, p. 1, doi. 10.1371/journal.pbio.3002932
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- Article
Identification of Metabolite Compounds from A Ethanol Extract of Caulerpa racemosa using LC-MS/MS with Inhibitory Activity of Interleukin-1β and Expression Inhibitory Nitric Oxide Synthase Enzyme; In Silico Virtual Screening.
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- Trends in Sciences, 2024, v. 21, n. 9, p. 1, doi. 10.48048/tis.2024.8026
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- Article
IN-SILICO INVESTIGATION OF THE THERAPEUTIC POTENTIALS AND ACTIVITIES OF CERTAIN PLANTS USED IN THE MANAGEMENT OF EPILEPSY.
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- Journal of Pharmaceutical & Allied Sciences, 2024, v. 21, n. 3, p. 4244
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- Article
Discovering a novel dual specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1A) inhibitor and its impact on tau phosphorylation and amyloid-β formation.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2024.2418470
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- Article
Discovery of selective ACAT2 antagonist via a combination strategy based on deep docking, pharmacophore modelling, and molecular dynamics simulation.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2024.2403736
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- Article
Watermelon: setup and validation of an in silico fragment-based approach.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2024.2356179
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- Article
Identification of novel PD-1/PD-L1 small molecule inhibitors: virtual screening, synthesis and in vitro characterisation.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2024.2353711
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- Article
Targeting bacterial growth in biofilm conditions: rational design of novel inhibitors to mitigate clinical and food contamination using QSAR.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2024.2330907
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- Article
Boronic acid inhibitors of penicillin-binding protein 1b: serine and lysine labelling agents.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2024.2305833
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- Article
Identification of potential inhibitors against Staphylococcus aureus shikimate dehydrogenase through virtual screening and susceptibility test.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2024.2301768
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- Article
Druggable cavities and allosteric modulators of the cell division cycle 7 (CDC7) kinase.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2024.2301767
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- Article
Development of novel ALOX15 inhibitors combining dual machine learning filtering and fragment substitution optimisation approaches, molecular docking and dynamic simulation methods.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2024.2301756
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- Article
Ligand-based pharmacophore modelling, structure optimisation, and biological evaluation for the identification of 2-heteroarylthio-N-arylacetamides as novel HSP90 C-terminal inhibitors.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2023.2290912
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- Article
Identification of putative allosteric inhibitors of BCKDK via virtual screening and biological evaluation.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2023.2290458
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- Article
Novel dual-targeting inhibitors of NSD2 and HDAC2 for the treatment of liver cancer: structure-based virtual screening, molecular dynamics simulation, and in vitro and in vivo biological activity evaluations.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2023.2289355
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- Article
Searching for novel MDM2/MDMX dual inhibitors through a drug repurposing approach.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2024, v. 39, n. 1, p. 1, doi. 10.1080/14756366.2023.2288810
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- Article
Discovery of potent heat shock protein 90 (Hsp90) inhibitors: structure-based virtual screening, molecular dynamics simulation, and biological evaluation.
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- Journal of Enzyme Inhibition & Medicinal Chemistry, 2023, v. 38, n. 1, p. 1, doi. 10.1080/14756366.2023.2220558
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- Article
靶向 FLT3 的抗肿瘤小分子抑制剂的虚拟筛选.
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- Progress in Modern Biomedicine, 2024, v. 24, n. 22, p. 4201, doi. 10.13241/j.cnki.pmb.2024.22.001
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- Article
Discovering natural products as potential inhibitors of SARS-CoV-2 spike proteins.
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- Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-024-83637-4
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- Article
Finding potential inhibitors from phytochemicals against nucleoprotein of crimean congo fever virus using in silico approach.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-82312-y
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- Article
Repurposing FDA-approved drugs targeting FZD10 in nasopharyngeal carcinoma: insights from molecular dynamics simulations and experimental validation.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-82967-7
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- Article
Potential shared mechanisms in atopic dermatitis and type 2 diabetes identified via transcriptomic and machine learning approaches.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-82732-w
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- Article
Exploring PDK3 inhibition in lung cancer through drug repurposing for potential therapeutic interventions.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-78022-0
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- Article
Deep learning pipeline for accelerating virtual screening in drug discovery.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-79799-w
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- Article
Identification of novel PAD2 inhibitors using pharmacophore-based virtual screening, molecular docking, and MD simulation studies.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-78330-5
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- Article
Virtual screening, ADMET prediction, molecular docking, and dynamic simulation studies of natural products as BACE1 inhibitors for the management of Alzheimer's disease.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-75292-6
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- Article
Improving docking and virtual screening performance using AlphaFold2 multi-state modeling for kinases.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-75400-6
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- Article
Machine learning accelerates pharmacophore-based virtual screening of MAO inhibitors.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-58122-7
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