Works matching DE "VIRTUAL high-throughput screening (Drug development)"
Results: 209
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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- Publication type:
- 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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- Publication type:
- Article
Molecular docking-based virtual screening and computational investigations of biomolecules (curcumin analogs) as potential lead inhibitors for SARS-CoV-2 papain-like protease.
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- Pharmacia (0428-0296), 2024, v. 71, n. 1, p. 1, doi. 10.3897/pharmacia.71.e123948
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- Publication type:
- Article
In silico and in vitro screening of pyrrolebased Hydrazide-Hydrazones as novel acetylcholinesterase inhibitors.
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- Pharmacia (0428-0296), 2024, v. 71, n. 1, p. 1, doi. 10.3897/pharmacia.71.e114120
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- Publication type:
- Article
The design and virtual screening of thiourea derivatives as a Sirtuin-1 inhibitor.
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- Pharmacia (0428-0296), 2023, v. 70, n. 4, p. 1335, doi. 10.3897/pharmacia.70.e108012
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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
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
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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- Publication type:
- Article
Discovery and Characterization of Two Selective Inhibitors for a Mu-Class Glutathione S-Transferase of 25 kDa from Taenia solium Using Computational and Bioinformatics Tools.
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- Biomolecules (2218-273X), 2025, v. 15, n. 1, p. 7, doi. 10.3390/biom15010007
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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- Article
One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening.
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- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00948-y
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- Publication type:
- Article
Integrated virtual screening and MD simulation study to discover potential inhibitors of mycobacterial electron transfer flavoprotein oxidoreductase.
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- PLoS ONE, 2024, v. 19, n. 11, p. 1, doi. 10.1371/journal.pone.0312860
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- Publication type:
- Article
Repurposing of drug candidates against Epstein–Barr virus: Virtual screening, docking computations, molecular dynamics, and quantum mechanical study.
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- PLoS ONE, 2024, v. 19, n. 11, p. 1, doi. 10.1371/journal.pone.0312100
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- Publication type:
- 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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- Publication type:
- Article
Discovery of TRPV4-Targeting Small Molecules with Anti-Influenza Effects Through Machine Learning and Experimental Validation.
- Published in:
- International Journal of Molecular Sciences, 2025, v. 26, n. 3, p. 1381, doi. 10.3390/ijms26031381
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- Publication type:
- Article
Rational Identification of Ritonavir as IL-20 Receptor A Ligand Endowed with Antiproliferative Properties in Breast Cancer Cells.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 3, p. 1285, doi. 10.3390/ijms26031285
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- Publication type:
- Article
Alzheimer's Disease: Exploring Pathophysiological Hypotheses and the Role of Machine Learning in Drug Discovery.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 3, p. 1004, doi. 10.3390/ijms26031004
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- Publication type:
- Article
Improvement of Mutant Galactose-1-Phosphate Uridylyltransferase (GALT) Activity by FDA-Approved Pharmacochaperones: A Preliminary Study.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 3, p. 888, doi. 10.3390/ijms26030888
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- Publication type:
- Article
Enhancing HDAC Inhibitor Screening: Addressing Zinc Parameterization and Ligand Protonation in Docking Studies.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 2, p. 850, doi. 10.3390/ijms26020850
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- Publication type:
- Article
Molecular Docking Studies and In Vitro Activity of Pancreatic Lipase Inhibitors from Yak Milk Cheese.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 2, p. 756, doi. 10.3390/ijms26020756
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- Publication type:
- Article
Optimization of SARS-CoV-2 M pro Inhibitors by a Structure-Based Multilevel Virtual Screening Method.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 2, p. 670, doi. 10.3390/ijms26020670
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- Publication type:
- Article
Structure-Based Discovery of MolPort-137: A Novel Autotaxin Inhibitor That Improves Paclitaxel Efficacy.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 2, p. 597, doi. 10.3390/ijms26020597
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- Publication type:
- Article
Identification of Downregulated MECR Gene in Parkinson's Disease Through Integrated Transcriptomic Analysis and Validation.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 2, p. 550, doi. 10.3390/ijms26020550
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- Publication type:
- Article
Repurposing FDA-Approved Drugs for Eumycetoma Treatment: Homology Modeling and Computational Screening of CYP51 Inhibitors.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 1, p. 315, doi. 10.3390/ijms26010315
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- Publication type:
- Article
Development of Drug-Induced Gene Expression Ranking Analysis (DIGERA) and Its Application to Virtual Screening for Poly (ADP-Ribose) Polymerase 1 Inhibitor.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 1, p. 224, doi. 10.3390/ijms26010224
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- Publication type:
- Article
Disrupting SARS-CoV-2 Spike Protein Activity: A Virtual Screening and Binding Assay Study.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 1, p. 151, doi. 10.3390/ijms26010151
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- Article
Developing Allosteric Chaperones for GBA1 -Associated Disorders—An Integrated Computational and Experimental Approach.
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- International Journal of Molecular Sciences, 2025, v. 26, n. 1, p. 9, doi. 10.3390/ijms26010009
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- Publication type:
- Article
Helichrysum populifolium Compounds Inhibit MtrCDE Efflux Pump Transport Protein for the Potential Management of Gonorrhoea Infection.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 24, p. 13310, doi. 10.3390/ijms252413310
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- Article
Discovery of a Small Molecule with an Inhibitory Role for RAB11.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 23, p. 13224, doi. 10.3390/ijms252313224
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- Publication type:
- Article
Synthesis of Ethyl Pyrimidine-Quinolincarboxylates Selected from Virtual Screening as Enhanced Lactate Dehydrogenase (LDH) Inhibitors.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 17, p. 9744, doi. 10.3390/ijms25179744
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- Article
Virtual Screening and Validation of Affinity DNA Functional Ligands for IgG Fc Segment.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 16, p. 8681, doi. 10.3390/ijms25168681
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- Publication type:
- Article
Biaryl scaffold-focused virtual screening for anti-aggregatory and neuroprotective effects in Alzheimer's disease.
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- 2018
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- Publication type:
- journal 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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- Publication type:
- 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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- Publication type:
- 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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- Publication type:
- Article
IN SILICO LIBRARY SCREENING TO FIND NOVEL ANTICANCER AGENT WITH CHEMOSENSITIZING PROPERTIES: FOCUS ON TARGETING ATAXIA TELANGIECTASIA AND Rad3 RELATED KINASE.
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- Military Medical Science Letters / Vojenské zdravotnické Listy, 2024, v. 93, n. 1, p. 68, doi. 10.31482/mmsl.2023.009
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- Publication type:
- Article
Identification of a TonB-Dependent Siderophore Receptor as a Novel Anti-Biofilm Target and Virtual Screening for Its Inhibitor in Pseudomonas fluorescens PF08.
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- Foods, 2025, v. 14, n. 3, p. 531, doi. 10.3390/foods14030531
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- Publication type:
- 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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- Publication type:
- Article
Cover Picture: (Mol. Inf. 12/2024).
- Published in:
- Molecular Informatics, 2024, v. 43, n. 12, p. 1, doi. 10.1002/minf.202481201
- Publication type:
- 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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- Publication type:
- Article
Combatting antibiotic resistance in Gardnerella vaginalis: A comparative in silico investigation for drug target identification.
- Published in:
- PLoS ONE, 2025, v. 20, n. 3, p. 1, doi. 10.1371/journal.pone.0314465
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- Publication type:
- 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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- Publication type:
- Article
Evaluating the structure-based virtual screening performance of SARS-CoV-2 main protease: A benchmarking approach and a multistage screening example against the wild-type and Omicron variants.
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- PLoS ONE, 2025, v. 20, n. 2, p. 1, doi. 10.1371/journal.pone.0318712
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- Publication type:
- Article
Targeting beta-lactamase activity with Oxacyclohexadecan-2-one in carbapenem-resistant uropathogenic E. coli: A molecular simulation approach.
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- PLoS ONE, 2025, v. 20, n. 2, p. 1, doi. 10.1371/journal.pone.0317941
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- Article
Identification and prioritization of novel therapeutic candidates against glutamate racemase from Klebsiella pneumoniae.
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- PLoS ONE, 2025, v. 20, n. 2, p. 1, doi. 10.1371/journal.pone.0317622
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- Publication type:
- Article
Insilico targeting of virus entry facilitator NRP1 to block SARS-CoV2 entry.
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- PLoS ONE, 2025, v. 20, n. 2, p. 1, doi. 10.1371/journal.pone.0310855
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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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- Publication type:
- Article
Structure-guided identification of mitogen-activated protein kinase-1 inhibitors towards anticancer therapeutics.
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- PLoS ONE, 2025, v. 20, n. 1, p. 1, doi. 10.1371/journal.pone.0311954
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- Publication type:
- Article
Moroccan natural products for multitarget-based treatment of Alzheimer's disease: A computational study.
- Published in:
- PLoS ONE, 2025, v. 20, n. 1, p. 1, doi. 10.1371/journal.pone.0313411
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- Publication type:
- Article