Results: 110
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.
- Published in:
- Biomolecules (2218-273X), 2025, v. 15, n. 1, p. 7, doi. 10.3390/biom15010007
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- Article
Antibacterial Potential of Honeybee Venom and Monascus purpureus Extracellular Metabolites Against Multidrug-Resistant Pathogenic Bacteria.
- Published in:
- Biology (2079-7737), 2025, v. 14, n. 1, p. 21, doi. 10.3390/biology14010021
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- 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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- Article
Identification of Novel LCN2 Inhibitors Based on Construction of Pharmacophore Models and Screening of Marine Compound Libraries by Fragment Design.
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- Marine Drugs, 2025, v. 23, n. 1, p. 24, doi. 10.3390/md23010024
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- Article
Enhancing HDAC Inhibitor Screening: Addressing Zinc Parameterization and Ligand Protonation in Docking Studies.
- Published in:
- International Journal of Molecular Sciences, 2025, v. 26, n. 2, p. 850, doi. 10.3390/ijms26020850
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- 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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- 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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- 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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- 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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- Article
Repurposing FDA-Approved Drugs for Eumycetoma Treatment: Homology Modeling and Computational Screening of CYP51 Inhibitors.
- Published in:
- International Journal of Molecular Sciences, 2025, v. 26, n. 1, p. 315, doi. 10.3390/ijms26010315
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- Article
Development of Drug-Induced Gene Expression Ranking Analysis (DIGERA) and Its Application to Virtual Screening for Poly (ADP-Ribose) Polymerase 1 Inhibitor.
- Published in:
- International Journal of Molecular Sciences, 2025, v. 26, n. 1, p. 224, doi. 10.3390/ijms26010224
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- Article
Disrupting SARS-CoV-2 Spike Protein Activity: A Virtual Screening and Binding Assay Study.
- Published in:
- 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.
- Published in:
- International Journal of Molecular Sciences, 2025, v. 26, n. 1, p. 9, doi. 10.3390/ijms26010009
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- Article
Beyond boundaries: pioneering discoveries in aldose reductase inhibition for diabetic neuropathy.
- Published in:
- Biologica Nyssana, 2024, v. 15, n. 2, p. 123, doi. 10.5281/zenodo.13944121
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- Article
A Simple Machine Learning-Based Quantitative Structure–Activity Relationship Model for Predicting pIC 50 Inhibition Values of FLT3 Tyrosine Kinase.
- Published in:
- Pharmaceuticals (14248247), 2025, v. 18, n. 1, p. 96, doi. 10.3390/ph18010096
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- Article
Identification of Two Flavonoids as New and Safe Inhibitors of Kynurenine Aminotransferase II via Computational and In Vitro Study.
- Published in:
- Pharmaceuticals (14248247), 2025, v. 18, n. 1, p. 76, doi. 10.3390/ph18010076
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- Article
Graph neural networks are promising for phenotypic virtual screening on cancer cell lines.
- Published in:
- Biology Methods & Protocols, 2024, v. 9, n. 1, p. 1, doi. 10.1093/biomethods/bpae065
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- Article
Computer-assisted discovery of natural inhibitors for platelet-derived growth factor alpha as novel therapeutics for thyroid cancer.
- Published in:
- Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2024.1512864
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- Article
Single-cell profiling of SLC family transporters: uncovering the role of SLC7A1 in osteosarcoma.
- Published in:
- Journal of Translational Medicine, 2025, v. 23, n. 1, p. 1, doi. 10.1186/s12967-025-06086-1
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- Article
In silico interaction of catalytic domain of Clostridioides difficile toxins TcdA and TcdB with some selected compounds from the SuperNatural 3.0 database.
- Published in:
- 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 for Molecular Targets of Emodin Against Red Complex Pathogens.
- Published in:
- Jordan Journal of Pharmaceutical Sciences, 2024, v. 17, n. 4, p. 744, doi. 10.35516/jjps.v17i4.2347
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- Article
Phytoconstituent Profiling and Antifungal Efficacy of Artemisia absinthium L.: Towards Sustainable Bio-Fungicide Development.
- Published in:
- Applied Biochemistry & Biotechnology, 2025, v. 197, n. 1, p. 288, doi. 10.1007/s12010-024-05030-1
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- Article
Protein-ligand binding affinity prediction using multi-instance learning with docking structures.
- Published in:
- Frontiers in Pharmacology, 2025, p. 1, doi. 10.3389/fphar.2024.1518875
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- Article
One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00948-y
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- 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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- Article
Enhanced compound selection using holistic virtual screening for gatifloxacin analogues to overcome dysglycemic effects.
- Published in:
- International Journal of Biology & Chemistry, 2024, v. 17, n. 2, p. 130, doi. 10.26577/IJBCh2024v17.i2.10
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- Article
Identification of novel cyclin-dependent kinase 4/6 inhibitors from marine natural products.
- Published in:
- PLoS ONE, 2025, v. 20, n. 1, p. 1, doi. 10.1371/journal.pone.0313830
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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.
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-82312-y
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- Publication type:
- Article
Integrative Machine Learning, Virtual Screening, and Molecular Modeling for BacA-Targeted Anti-Biofilm Drug Discovery Against Staphylococcal Infections.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- 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.
- Published in:
- Journal of Pharmaceutical & Allied Sciences, 2024, v. 21, n. 3, p. 4244
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- Publication type:
- Article
Discovery of Non-Peptide GLP-1 Positive Allosteric Modulators from Natural Products: Virtual Screening, Molecular Dynamics, ADMET Profiling, Repurposing, and Chemical Scaffolds Identification.
- Published in:
- 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.
- Published in:
- Pharmaceuticals (14248247), 2024, v. 17, n. 12, p. 1636, doi. 10.3390/ph17121636
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- Article