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Discovery of non-retinoid compounds that suppress the pathogenic effects of misfolded rhodopsin in a mouse model of retinitis pigmentosa.
- Published in:
- PLoS Biology, 2025, v. 23, n. 1, p. 1, doi. 10.1371/journal.pbio.3002932
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- Article
Evaluation of the Alkaloids as Inhibitors of Human Acetylcholinesterase by Molecular Docking and ADME Prediction.
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- In Vivo, 2025, v. 39, n. 1, p. 236, doi. 10.21873/invivo.13822
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- 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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- 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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- 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
Application of artificial intelligence and machine learning methods in drug discovery and development.
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- ARKIVOC: Online Journal of Organic Chemistry, 2024, v. 2024, p. 1, doi. 10.24820/ark.5550190.p012.195
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- Article
Inhibiting Cancer Progression through Targeting HDAC2 with Novel Ligands: A Dynamic Insights through Virtual Screening and Simulation.
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- Indian Journal of Pharmaceutical Education & Research, 2024, v. 58, n. 3, p. 802, doi. 10.5530/ijper.58.3.88
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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
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
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
The potential of Mitragyna speciosa leaves as a natural source of antioxidants for disease prevention.
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- Journal of Integrative Bioinformatics, 2024, v. 21, n. 4, p. 1, doi. 10.1515/jib-2023-0030
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- Article
Virtual screening and molecular dynamics simulations identify repurposed drugs as potent inhibitors of Histone deacetylase 1: Implication in cancer therapeutics.
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- PLoS ONE, 2025, v. 20, n. 1, p. 1, doi. 10.1371/journal.pone.0316343
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- Article
Digital Phenotypes of Mobile Keyboard Backspace Rates and Their Associations With Symptoms of Mood Disorder: Algorithm Development and Validation.
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- Journal of Medical Internet Research, 2024, v. 26, p. 1, doi. 10.2196/51269
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- Article
Pyroglutamyl aminopeptidase 1 is a potential molecular target toward diagnosing and treating inflammation.
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- Frontiers in Immunology, 2025, p. 1, doi. 10.3389/fimmu.2023.1301539
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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
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
PharmRL: pharmacophore elucidation with deep geometric reinforcement learning.
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- BMC Biology, 2024, v. 22, n. 1, p. 1, doi. 10.1186/s12915-024-02096-5
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- Article
Artificial intelligence-driven rational design of ionizable lipids for mRNA delivery.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-55072-6
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- Article
Possibility of re-purposing antifungal drugs posaconazole & isavuconazole against promastigote form of Leishmania major.
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- Indian Journal of Medical Research, 2024, v. 160, n. 5, p. 1, doi. 10.25259/IJMR_569_2024
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- Article
Structure‐Guided Discovery of a Potent Inhibitor of the Ferric Citrate Binding Protein FecB in Vibrio Bacteria.
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- Angewandte Chemie, 2024, v. 136, n. 51, p. 1, doi. 10.1002/ange.202411688
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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
Discovery of Non-Peptide GLP-1 Positive Allosteric Modulators from Natural Products: Virtual Screening, Molecular Dynamics, ADMET Profiling, Repurposing, and Chemical Scaffolds Identification.
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- Pharmaceutics, 2024, v. 16, n. 12, p. 1607, doi. 10.3390/pharmaceutics16121607
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- Article
Identification of a Potential PGK1 Inhibitor with the Suppression of Breast Cancer Cells Using Virtual Screening and Molecular Docking.
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- Pharmaceuticals (14248247), 2024, v. 17, n. 12, p. 1636, doi. 10.3390/ph17121636
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- Article
Evaluating the Binding Potential and Stability of Drug-like Compounds with the Monkeypox Virus VP39 Protein Using Molecular Dynamics Simulations and Free Energy Analysis.
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- Pharmaceuticals (14248247), 2024, v. 17, n. 12, p. 1617, doi. 10.3390/ph17121617
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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
Insilico exploration C. koseri ATP synthase inhibitors by pharmacophore-based virtual screening, molecular docking and MD simulation.
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- PLoS ONE, 2024, v. 19, n. 8, p. 1, doi. 10.1371/journal.pone.0308251
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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
Editorial: Commercialization and industrialization in experimental pharmacology and drug discovery: 2023.
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- Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1528987
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- Article
Discovery of novel PARP1/NRP1 dual-targeting inhibitors with strong antitumor potency.
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- Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1454957
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- Article
Utilizing machine learning-based QSAR model to overcome standalone consensus docking limitation in beta-lactamase inhibitors screening: a proof-of-concept study.
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- BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01324-x
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- Article
Docking‑based virtual screening of BRD4 (BD1) inhibitors: assessment of docking methods, scoring functions and in silico molecular properties.
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- BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01362-5
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- Article
SMILES-based QSAR virtual screening to identify potential therapeutics for COVID-19 by targeting 3CL<sup>pro</sup> and RdRp viral proteins.
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- BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01302-3
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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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- 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
Discovery of N-Aryl-Benzimidazolone Analogs as Novel Potential HSP90 Inhibitors: A Computational Approach.
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- Applied Sciences (2076-3417), 2024, v. 14, n. 23, p. 10817, doi. 10.3390/app142310817
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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
Geometric Deep learning Prioritization and Validation of Cannabis Phytochemicals as Anti-HCV Non-nucleoside Direct-acting Inhibitors.
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- Biomedical Engineering & Computational Biology, 2024, p. 1, doi. 10.1177/11795972241306881
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- Article
Nadgradnja cenilne funkcije molekulskega sidranja po vzoru orodja PLANTS.
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- Electrotechnical Review / Elektrotehniski Vestnik, 2024, v. 91, n. 4, p. 210
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- Article
Virtual screening study for biological activity assessment and metabolism pathway of a fuel dye in airborne exposure scenario.
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- Toxicology & Industrial Health, 2025, v. 41, n. 1, p. 1, doi. 10.1177/07482337241286187
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- Article
Discovery of novel VEGFR2 inhibitors against non-small cell lung cancer based on fingerprint-enhanced graph attention convolutional network.
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- Journal of Translational Medicine, 2024, v. 22, n. 1, p. 1, doi. 10.1186/s12967-024-05893-2
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- Article
Virtual screening and experimental analysis of caspase-7 inhibitors as candidates for extending the lifespan of CHO cells.
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- Electronic Journal of Biotechnology, 2024, v. 71, p. 28, doi. 10.1016/j.ejbt.2024.04.007
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- 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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- Article
QSAR Modeling and Biological Testing of Some 15-LOX Inhibitors in a Series of Homo- and Heterocyclic Compounds.
- Published in:
- Molecules, 2024, v. 29, n. 23, p. 5540, doi. 10.3390/molecules29235540
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- Article
Identification of Novel PPARγ Partial Agonists Based on Virtual Screening Strategy: In Silico and In Vitro Experimental Validation.
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- Molecules, 2024, v. 29, n. 20, p. 4881, doi. 10.3390/molecules29204881
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- Article
Ensemble-Based Virtual Screening Led to the Discovery of Novel Lead Molecules as Potential NMBAs.
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- Molecules, 2024, v. 29, n. 9, p. 1955, doi. 10.3390/molecules29091955
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- Article
Discovery of Novel Noncovalent KRAS G12D Inhibitors through Structure-Based Virtual Screening and Molecular Dynamics Simulations.
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- Molecules, 2024, v. 29, n. 6, p. 1229, doi. 10.3390/molecules29061229
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Cover Picture: (Mol. Inf. 12/2024).
- Published in:
- 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
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