Works matching DE "VIRTUAL high-throughput screening (Drug development)"
Results: 132
IDENTIFICATION OF DICKKOPF-1/ KREMEN ANTAGONIST CANDIDATES USING VIRTU-AL SCREENING.
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- 2023
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- Publication type:
- Abstract
Multi-stage structure-based virtual screening approach combining 3D pharmacophore, docking and molecular dynamic simulation towards the identification of potential selective PARP-1 inhibitors.
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- BMC Chemistry, 2025, v. 19, n. 1, p. 1, doi. 10.1186/s13065-025-01389-2
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- Article
First molecules to reactivate RAS<sup>G12V</sup> GTPase activity.
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- BMC Cancer, 2025, v. 25, n. 1, p. 1, doi. 10.1186/s12885-025-13580-8
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- Article
Computational analysis of the effect of a binding protein (RbpA) on the dynamics of Mycobacterium tuberculosis RNA polymerase assembly.
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- PLoS ONE, 2025, v. 20, n. 1, p. 1, doi. 10.1371/journal.pone.0317187
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- Article
In Silico Molecular Docking of Ocimum sanctum Phytochemicals: Targeting Key Biomarkers in Oral Cancer.
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- Journal of Pharmacy & Bioallied Sciences, 2024, v. 16, p. S4792, doi. 10.4103/jpbs.jpbs_1251_24
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- Article
AiGPro: a multi-tasks model for profiling of GPCRs for agonist and antagonist.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-024-00945-7
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- Article
Identification of Epinastine as CD96/PVR inhibitor for cancer immunotherapy.
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- BMC Biology, 2025, v. 23, n. 1, p. 1, doi. 10.1186/s12915-025-02132-y
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- Article
Virtual Screening of Withnaolides as Potential Drug Candidate for Inhibiting Human Adenovirus 2 Protease: An In-Silico Study.
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- Grenze International Journal of Engineering & Technology (GIJET), 2024, v. 10, n. 2,Part 5, p. 6050
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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
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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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- 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
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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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- 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
Ligand-based virtual-screening identified a novel CFTR ligand which improves the defective cell surface expression of misfolded ABC transporters.
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- Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1370676
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- Article
Phytoconstituent Profiling and Antifungal Efficacy of Artemisia absinthium L.: Towards Sustainable Bio-Fungicide Development.
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- Applied Biochemistry & Biotechnology, 2025, v. 197, n. 1, p. 288, doi. 10.1007/s12010-024-05030-1
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- Article
Screening, Synthesis and Biological Evaluation of Novel Bruton's Tyrosine Kinase Inhibitors.
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- Pharmaceutical Chemistry Journal, 2024, v. 58, n. 8, p. 1273, doi. 10.1007/s11094-024-03270-3
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- Article
Design, Synthesis, and Anticancer Activity Evaluation of Novel Betulin Derivatives.
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- Russian Journal of General Chemistry, 2024, v. 94, n. 11, p. 2957, doi. 10.1134/S1070363224110185
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- Article
IDENTIFICATION OF ANTIBACTERIAL AGENTS AGAINST KLEBSIELLA PNEUMONIAE TARGETING THE CTXM-15 PROTEIN USING INTEGRATED STRUCTURE MODEL-BASED VIRTUAL SCREENING METHODS.
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- Journal of Microbiology, Biotechnology & Food Sciences, 2024, v. 14, n. 2, p. 1, doi. 10.55251/jmbfs.11876
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- Article
Integrative Machine Learning, Virtual Screening, and Molecular Modeling for BacA-Targeted Anti-Biofilm Drug Discovery Against Staphylococcal Infections.
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- Crystals (2073-4352), 2024, v. 14, n. 12, p. 1057, doi. 10.3390/cryst14121057
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- Article
Potential candidates from a functional food Zanthoxyli Pericarpium (Sichuan pepper) for the management of hyperuricemia: high-through virtual screening, network pharmacology and dynamics simulations.
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- Frontiers in Endocrinology, 2024, p. 1, doi. 10.3389/fendo.2024.1436360
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- Article
Cover Picture: (Mol. Inf. 12/2024).
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- Molecular Informatics, 2024, v. 43, n. 12, p. 1, doi. 10.1002/minf.202481201
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- Article
The freedom space – a new set of commercially available molecules for hit discovery.
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- Molecular Informatics, 2024, v. 43, n. 12, p. 1, doi. 10.1002/minf.202400114
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- Article
Glide Docking for Prediction of Potential Inhibitors of ATP7B Protein in Wilson Disease.
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- Journal of Advanced Biomedical Sciences, 2024, v. 14, n. 4, p. 301, doi. 10.18502/jabs.v14i4.16693
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- Article
Novel glycosyl prodrug of RXP03 as MMP-11 prodrug: design, synthesis and virtual screening.
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- BMC Chemistry, 2023, v. 17, n. 1, p. 1, doi. 10.1186/s13065-023-01075-1
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- Publication type:
- Article
In silico interaction of catalytic domain of Clostridioides difficile toxins TcdA and TcdB with some selected compounds from the SuperNatural 3.0 database.
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- Kuwait Journal of Science, 2025, v. 52, n. 1, p. 1, doi. 10.1016/j.kjs.2024.100355
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- Article
Virtual screening of natural products as potential inhibitors of SARS-CoV2 main protease, RNA-dependent RNA polymerase (RdRp) and Spike Protein: Database design, molecular docking and molecular dynamic study.
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- Avicenna Journal of Phytomedicine, 2024, v. 14, n. 5, p. 600, doi. 10.22038/AJP.2024.24271
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- Article
Virtual Screening of Ligands Targeting Dentin Sialophosphoprotein (DSPP) to Analyse the Binding Affinity of Root Resorption Markers - An in Silico Study.
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- Journal of International Dental & Medical Research, 2024, v. 17, n. 4, p. 1464
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- Publication type:
- Article
Synthesis, characterization, antioxidant, in silico-based virtual screening and anti-cancer potential of substituted 2-(4-acetyl-5-methyl-1h-1,2,3-triazol-1-yl)-n-phenylacetamide derivatives.
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- Organic Communications, 2024, v. 17, n. 4, p. 218, doi. 10.25135/acg.oc.177.2412.3374
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- Article
Phytoconstituents of Withania somnifera (L.) Dunal (Ashwagandha) unveiled potential cerebroside sulfotransferase inhibitors: insight through virtual screening, molecular dynamics, toxicity, and reverse pharmacophore analysis.
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- Journal of Biological Engineering, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13036-024-00456-x
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- Article
Structure‐based virtual screening and drug repurposing studies indicate potential inhibitors of bovine papillomavirus E6 oncoprotein.
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- Microbiology & Immunology, 2024, v. 68, n. 12, p. 414, doi. 10.1111/1348-0421.13178
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- Article
Employing Hexahydroquinolines as PfCDPK4 Inhibitors to Combat Malaria Transmission: An Advanced Computational Approach.
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- Advances & Applications in Bioinformatics & Chemistry, 2024, v. 17, p. 83, doi. 10.2147/AABC.S476404
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- Article
Exploring novel inhibitors for Babesia bigemina lactate dehydrogenase: a computational structural biology perspective.
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- Parasitology Research, 2025, v. 124, n. 1, p. 1, doi. 10.1007/s00436-024-08433-5
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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
Protein language models are performant in structure-free virtual screening.
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- Briefings in Bioinformatics, 2024, v. 25, n. 6, p. 1, doi. 10.1093/bib/bbae480
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- Article
InstaDock: A single-click graphical user interface for molecular docking-based virtual high-throughput screening.
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- Briefings in Bioinformatics, 2021, v. 22, n. 4, p. 1, doi. 10.1093/bib/bbaa279
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- Article
In Silico Design, Chemical Synthesis, Biophysical and in Vitro Evaluation for the Identification of 1‐Ethyl‐1H‐Pyrazolo[3,4‐b]Pyridine‐Based BRD9 Binders.
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- ChemPlusChem, 2024, v. 89, n. 12, p. 1, doi. 10.1002/cplu.202400339
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- Publication type:
- Article
Machine learning-aided discovery of T790M-mutant EGFR inhibitor CDDO-Me effectively suppresses non-small cell lung cancer growth.
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- Cell Communication & Signaling, 2024, v. 22, n. 1, p. 1, doi. 10.1186/s12964-024-01954-7
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- Publication type:
- Article
Biaryl scaffold-focused virtual screening for anti-aggregatory and neuroprotective effects in Alzheimer's disease.
- Published in:
- 2018
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- Publication type:
- journal 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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- Publication type:
- Article
IN SILICO STUDY OF NSAIDs CONJUGATED WITH COUMARINS AS NEW ANTI-INFLAMMATORY COMPOUNDS.
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- Indian Drugs, 2024, v. 61, n. 11, p. 20, doi. 10.53879/id.61.11.14808
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- Publication type:
- Article