Works about PHARMACOPHORE
Results: 148
Computational study on the mechanism of small molecules inhibiting NLRP3 with ensemble docking and molecular dynamic simulations.
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- BMC Pharmacology & Toxicology, 2025, v. 26, n. 1, p. 1, doi. 10.1186/s40360-025-00851-0
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- Article
Chemical Space of Fluorinated Nucleosides/Nucleotides in Biomedical Research and Anticancer Drug Discovery.
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- Chemistry (2624-8549), 2025, v. 7, n. 1, p. 7, doi. 10.3390/chemistry7010007
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- Article
Organophotocatalyzed Alkyl/Arylsulfonylation of Vinylcyclopropanes.
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- Chemistry - A European Journal, 2024, v. 30, n. 5, p. 1, doi. 10.1002/chem.202303187
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- Article
Electrochemically‐Driven 1,4‐Aryl Migration via Radical Fluoromethylation of N‐Allylbenzamides: a Straightforward Access to Functionalized β‐Arylethylamines.
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- Angewandte Chemie, 2024, v. 136, n. 29, p. 1, doi. 10.1002/ange.202406017
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- Article
Mechanistic Approach Toward the C4‐Selective Amination of Pyridines via Nucleophilic Substitution of Hydrogen.
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- Angewandte Chemie, 2024, v. 136, n. 24, p. 1, doi. 10.1002/ange.202401388
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- Article
COMPUTER MODELS FOR THE PREDICTION OF ANTIMICROBIAL ACTIVITY OF 4-((5-(DECYLTHIO)-4-METHYL-4H-1,2,4-TRIAZOL-3-YL)METHYL)MORPHOLINE AS A POTENTIAL MEDICINE.
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- Issues of Chemistry & Chemical Technology / Voprosy Khimii & Khimicheskoi Tekhnologii, 2024, n. 4, p. 124, doi. 10.32434/0321-4095-2024-155-4-124-132
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- Article
Discovery of Potential Inhibitors for SFRP3: Ligand-Based 3D Pharmacophore, Virtual Screening, Molecular Docking, and Dynamics Studies.
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- Polycyclic Aromatic Compounds, 2024, v. 44, n. 10, p. 6714, doi. 10.1080/10406638.2023.2283626
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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
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
The Discovery of Putative Small Molecules via Ligand-based Pharmacophore Modelling Targeting Human Tau Protein for an Effective Treatment of Parkinson's Disease.
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- Malaysian Journal of Medicine & Health Sciences, 2023, v. 19, n. 6, p. 83, doi. 10.47836/mjmhs.19.6.12
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- Article
3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Identification of Tubulin Inhibitors with Potential Anticancer Activity.
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- BioMed Research International, 2021, p. 1, doi. 10.1155/2021/6480804
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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
Identification of DprE1 inhibitors for tuberculosis through integrated in-silico approaches.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-61901-x
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- Article
Dopamine Concentration Changes Associated with the Retrodialysis of Methylone and 3,4-Methylenedioxypyrovalerone (MDPV) into the Caudate Putamen.
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- Brain Sciences (2076-3425), 2024, v. 14, n. 3, p. 265, doi. 10.3390/brainsci14030265
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- Article
Molecular Modeling Studies to Probe the Binding Hypothesis of Novel Lead Compounds against Multidrug Resistance Protein ABCB1.
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- Biomolecules (2218-273X), 2024, v. 14, n. 1, p. 114, doi. 10.3390/biom14010114
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- Article
Pharmacophore-Based Screening, Molecular Docking, and Dynamic Simulation of Fungal Metabolites as Inhibitors of Multi-Targets in Neurodegenerative Disorders.
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- Biomolecules (2218-273X), 2023, v. 13, n. 11, p. 1613, doi. 10.3390/biom13111613
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- Article
Ligand- and structure-based pharmacophore modeling, docking study reveals 2-[[4-[6-(isopropylamino) pyrimidin-4-yl]-1H-pyrrolo[2,3-b] pyridin-6-yl] amino] ethanol as a potential anticancer agent of CDK9/cyclin T1 kinase.
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- 2019
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- journal article
Molecular Regulator Driving Endometriosis Towards Endometrial Cancer: A Multi-Scale Computational Investigation to Repurpose Anti-Cancer drugs.
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- Cell Biochemistry & Biophysics, 2024, v. 82, n. 4, p. 3367, doi. 10.1007/s12013-024-01420-8
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- Publication type:
- Article
Thieno[3,2‐b]pyridine: Attractive scaffold for highly selective inhibitors of underexplored protein kinases with variable binding mode.
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- Angewandte Chemie, 2025, v. 137, n. 1, p. 1, doi. 10.1002/ange.202412786
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- Article
Enantioselective S‐Alkylation of Sulfenamides by Phase‐Transfer Catalysis.
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- Angewandte Chemie, 2024, v. 136, n. 42, p. 1, doi. 10.1002/ange.202408820
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- Article
Novel modifications of PARP inhibitor veliparib increase PARP1 binding to DNA breaks.
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- Biochemical Journal, 2024, v. 481, n. 6, p. 437, doi. 10.1042/BCJ20230406
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- Article
Synthesis of Antifungal Heterocycle-Containing Mannich Bases: A Comprehensive Review.
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- Organics, 2023, v. 4, n. 4, p. 503, doi. 10.3390/org4040035
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- Article
The identification of potent dual-target monopolar spindle 1 (MPS1) and histone deacetylase 8 (HDAC8) inhibitors through pharmacophore modeling, molecular docking, molecular dynamics simulations, and biological evaluation.
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- Frontiers in Pharmacology, 2024, p. 01, doi. 10.3389/fphar.2024.1454523
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- Article
Identification of novel PHGDH inhibitors based on computational investigation: an all-in-one combination strategy to develop potential anti-cancer candidates.
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- Frontiers in Pharmacology, 2024, p. 01, doi. 10.3389/fphar.2024.1405350
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- Article
A REVIEW OF RECENT DEVELOPMENTS IN THE BIOLOGICAL ACTIVITY OF 1,3,4 THIADIAZOLES.
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- Rasayan Journal of Chemistry, 2024, v. 17, n. 3, p. 809, doi. 10.31788/RJC.2024.1738857
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- Article
ORGANOCATALYZED GREEN PROTOCOL FOR PREPARATION OF 2-AMINO-7-HYDROXY-4-PHENYL-4H-1-BENZOPYRAN-3-CARBONITRILES THROUGH DABCO CATALYSIS IN WATER AND THEIR CONVERSION IN THERAPEUTICALLY POTENTIAL NOVEL 4HCHROMENO[ 2,3-D] PYRIMIDIN-2-THIONES.
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- Rasayan Journal of Chemistry, 2024, v. 17, n. 2, p. 657, doi. 10.31788/RJC.2024.1728854
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- Article
Navigating pharmacophore space to identify activity discontinuities: A case study with BCR‐ABL.
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- Molecular Informatics, 2024, v. 43, n. 8, p. 1, doi. 10.1002/minf.202400050
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- Article
Integrated workflow for the identification of new GABA<sub>A</sub>R positive allosteric modulators based on the in silico screening with further in vitro validation. Case study using Enamine's stock chemical space.
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- Molecular Informatics, 2024, v. 43, n. 2, p. 1, doi. 10.1002/minf.202300156
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- Article
Synthesis of Diverse Oxetane Amino Acids via Visible‐Light‐Induced Photocatalytic Decarboxylative Giese‐Type Reaction.
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- Chinese Journal of Chemistry, 2024, v. 42, n. 12, p. 1341, doi. 10.1002/cjoc.202300750
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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
Inhibitory properties of quinopimaric acid derivatives towards cholinesterases.
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- Natural Product Research, 2024, v. 38, n. 22, p. 3893, doi. 10.1080/14786419.2023.2266107
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- Article
Lessons learned in application driven imaging agent design for image-guided surgery.
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- European Journal of Nuclear Medicine & Molecular Imaging, 2024, v. 51, n. 10, p. 3040, doi. 10.1007/s00259-024-06791-x
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- Article
Pharmacophore-based virtual screening, molecular docking, and molecular dynamics investigation for the identification of novel, marine aromatase inhibitors.
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- BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01350-9
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- Article
In silico identification of phytochemical inhibitors for multidrug-resistant tuberculosis based on novel pharmacophore generation and molecular dynamics simulation studies.
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- BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01182-7
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- Article
Receptor-based pharmacophore modeling, molecular docking, synthesis and biological evaluation of novel VEGFR-2, FGFR-1, and BRAF multi-kinase inhibitors.
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- BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01135-0
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- Article
Discovery of dual kinase inhibitors targeting VEGFR2 and FAK: structure-based pharmacophore modeling, virtual screening, and molecular docking studies.
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- BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-024-01130-5
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- Article
Discovery of dual kinase inhibitors targeting VEGFR2 and FAK: structure-based pharmacophore modeling, virtual screening, and molecular docking studies.
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- BMC Chemistry, 2024, v. 18, p. 1, doi. 10.1186/s13065-024-01130-5
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- Publication type:
- Article
Lead generation of UPPS inhibitors targeting MRSA: Using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamic simulations.
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- BMC Chemistry, 2024, v. 18, n. 1, p. 1, doi. 10.1186/s13065-023-01110-1
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- Article
THE CO-DRUG STRATEGY FOR METABOLIC DISEASES AND COMORBIDITY MANAGEMENT: A COMPREHENSIVE REVIEW.
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- Biochemical & Cellular Archives, 2024, v. 24, n. 2, p. 1767, doi. 10.51470/bca.2024.24.2.1767
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- Article
Inhibitory interaction of flavonoids with organic anion transporter 3 and their structure-activity relationships for predicting nephroprotective effects.
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- Journal of Asian Natural Products Research, 2024, v. 26, n. 3, p. 353, doi. 10.1080/10286020.2023.2240722
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- Article
Beyond boundaries: pioneering discoveries in aldose reductase inhibition for diabetic neuropathy.
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- Biologica Nyssana, 2024, v. 15, n. 2, p. 123, doi. 10.5281/zenodo.13944121
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- Article
Correction to "Structure‐based pharmacophore modeling for precision inhibition of mutant ESR2 in breast cancer: A systematic computational approach".
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- 2024
- Publication type:
- Correction Notice
Structure‐based pharmacophore modeling for precision inhibition of mutant ESR2 in breast cancer: A systematic computational approach.
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- Cancer Medicine, 2024, v. 13, n. 15, p. 1, doi. 10.1002/cam4.70074
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- Article
Modern Paradigm Towards Potential Target Identification for Antiviral (SARS-nCoV-2) and Anticancer Lipopeptides: A Pharmacophore-Based Approach.
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- Avicenna Journal of Medical Biotechnology, 2022, v. 14, n. 1, p. 70, doi. 10.18502/ajmb.v14i1.8172
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- Article
Building shape-focused pharmacophore models for effective docking screening.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00857-6
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- Article
Pharmacophore modeling and QSAR analysis of anti-HBV flavonols.
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- PLoS ONE, 2025, v. 20, n. 1, p. 1, doi. 10.1371/journal.pone.0316765
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- Article
Mitoxantrone and abacavir: An ALK protein-targeted in silico proposal for the treatment of non-small cell lung cancer.
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- PLoS ONE, 2024, v. 19, n. 2, p. 1, doi. 10.1371/journal.pone.0295966
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- Article
Unlocking the Potential of Clustering and Classification Approaches: Navigating Supervised and Unsupervised Chemical Similarity.
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- Environmental Health Perspectives, 2024, v. 132, n. 8, p. 085002-1, doi. 10.1289/EHP14001
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- Article
Integrating pharmacophore model and deep learning for activity prediction of molecules with BRCA1 gene.
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- Journal of Bioinformatics & Computational Biology, 2024, v. 22, n. 1, p. 1, doi. 10.1142/S0219720024500033
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- Article
Identification of novel inhibitors targeting PI3Kα via ensemble-based virtual screening method, biological evaluation and molecular dynamics simulation.
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- Journal of Computer-Aided Molecular Design, 2024, v. 38, n. 1, p. 1, doi. 10.1007/s10822-024-00580-2
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- Article