Keywords: مدلسازی فارماکوفور; Hierarchical virtual screening; Molecular docking; Similarity search; Pharmacophore modeling;
مقالات ISI مدلسازی فارماکوفور (ترجمه نشده)
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Keywords: مدلسازی فارماکوفور; Tubulin; Pharmacophore modeling; Virtual screening; Molecular docking;
Keywords: مدلسازی فارماکوفور; Pharmacophore modeling; Docking; Molecular dynamics simulation; MTT; Gelatin zymography
Keywords: مدلسازی فارماکوفور; Anticancer agent; Tilorone; Fluorenone; Isoflavone; Pharmacophore modeling;
Keywords: مدلسازی فارماکوفور; NAM; negative allosteric modulator; nAChRs; neuronal nicotinic acetylcholine receptors; HBK; HEPES-buffered Krebs; LBVS; ligand-based virtual screening; SBVS; structure-based virtual screening; SAR; structure-activity relationship; nh; Hill coefficient;
Identification of influenza PA-Nter endonuclease inhibitors using pharmacophore- and docking-based virtual screening
Keywords: مدلسازی فارماکوفور; Influenza virus; Endonuclease; Pharmacophore modeling; Virtual screening; Molecular docking;
Identification of small molecule activators for ErbB 4 receptor to enhance oligodendrocyte regeneration by in silico approach
Keywords: مدلسازی فارماکوفور; ADMET; adsorption distribution metabolism excretion toxicity; BBB; blood brain barrier; BS; bioavailability score; CNS; central nervous system; CT; C-terminal tail; ECD; extracellular domain; EGF; epidermal growth factor; ESOL; estimated solubility; EV; E
Development of leads targeting ER-α in breast cancer: An in silico exploration from natural domain
Keywords: مدلسازی فارماکوفور; Estrogen receptor-α; Breast cancer; Virtual screening; QSAR study; Pharmacophore modeling;
Identification of small molecules capable of regulating conformational changes of telomeric G-quadruplex
Keywords: مدلسازی فارماکوفور; Pharmacophore modeling; Virtual screening; Telomeric G-quadruplex (G4); Conformational change; Isaindigotone derivatives; Benzopyranopyrimidine derivatives;
Pharmacophore modeling, molecular docking and molecular dynamics simulations toward identifying lead compounds for Chk1
Keywords: مدلسازی فارماکوفور; Checkpoint kinase 1 inhibitor; Virtual screening; Pharmacophore modeling; Molecular docking; Molecular dynamics simulations;
Elucidation of chemosensitization effect of acridones in cancer cell lines: Combined pharmacophore modeling, 3D QSAR, and molecular dynamics studies
Keywords: مدلسازی فارماکوفور; Acridones; Multidrug resistance; p-Glycoprotein inhibition; Molecular dynamics; Pharmacophore modeling; 3D QSAR;
Reverse screening on indicaxanthin from Opuntia ficus-indica as natural chemoactive and chemopreventive agent
Keywords: مدلسازی فارماکوفور; Phytochemicals; Indicaxanthin; Neuromodulator; Anti-inflammatory agent; Anti-cancer; Reverse screening; Pharmacophore modeling; Docking; Molecular dynamics; MM-GBSA;
Toward a hierarchical virtual screening and toxicity risk analysis for identifying novel CA XII inhibitors
Keywords: مدلسازی فارماکوفور; Carbonic anhydrase isoform XII; Pharmacophore modeling; Virtual screening; Toxicity; Docking; Tanimoto;
Pharmacophore modeling and 3D QSAR studies for prediction of matrix metalloproteinases inhibitory activity of hydroxamate derivatives
Keywords: مدلسازی فارماکوفور; Pharmacophore modeling; 3D-QSAR; MMP-2; MMP-9; MMP inhibitors; Hydroxamate derivatives;
Theoretical studies on benzimidazole and imidazo[1,2-a]pyridine derivatives as Polo-like kinase 1 (Plk1) inhibitors: Pharmacophore modeling, atom-based 3D-QSAR and molecular docking approach
Keywords: مدلسازی فارماکوفور; Polo-like kinase 1; Pharmacophore modeling; 3D-QSAR; Docking; Benzimidazole; Imidazo[12-a]pyridines;
Novel butyrylcholinesterase inhibitors through pharmacophore modeling, virtual screening and DFT-based approaches along-with design of bioisosterism-based analogues
Keywords: مدلسازی فارماکوفور; Butyrylcholinesterase (BChE); Pharmacophore modeling; Molecular docking; ADMET; DFT;
Pharmacophore modeling, virtual screening and molecular docking of ATPase inhibitors of HSP70
Keywords: مدلسازی فارماکوفور; HSP 70; Pharmacophore modeling; Virtual screening; Molceular Docking;
Sphingosine kinase 1 (SK1) allosteric inhibitors that target the dimerization site
Keywords: مدلسازی فارماکوفور; SK; sphingosine kinase; S1P; sphingosine-1-phosphate; PKC-α; protein kinase C alpha; MAPK; mitogen-activated protein kinase; PI3K; phosphatidylinositol kinase; CKII; casein kinase II; EGFR; epidermal growth factor receptor; sphingosine kinase 1; alloster
First universal pharmacophore model for hERG1 K+ channel activators: acthER
Keywords: مدلسازی فارماکوفور; hERG1âK channel; Pharmacophore modeling; 3D-QSAR; Molecular docking; Molecular Dynamics (MD) Simulations; Structure-based Pharmacophore Modeling;
Identification of novel fluorescent probes preventing PrPSc replication in prion diseases
Keywords: مدلسازی فارماکوفور; Pharmacophore modeling; 3D-QSAR; Prion; Anti-Prion agents; Theranostic tools; XNOPJZJRRJXDPO-ZVHZXABRSA-N;
Pharmacophore modeling and conformational analysis in the gas phase and in aqueous solution of regioisomeric melatonin analogs. A theoretical and experimental study
Keywords: مدلسازی فارماکوفور; 2-(N-acylaminoalkyl)indoles; Synthesis; Virtual screening; Pharmacophore modeling; Gas-phase; Continuum solvent;
3D-QSAR and virtual screening studies of thiazolidine-2,4-dione analogs: Validation of experimental inhibitory potencies towards PIM-1 kinase
Keywords: مدلسازی فارماکوفور; PIM-1 kinase; Pharmacophore modeling; Thiazolidine-2,4-dione; 3D QSAR; Docking;
Design, synthesis and anti-diabetic activity of triazolotriazine derivatives as dipeptidyl peptidase-4 (DPP-4) inhibitors
Keywords: مدلسازی فارماکوفور; CMC; carboxy methyl cellulose; DMSO; dimethyl sulfoxide; DPP-4; dipeptidyl peptidase-4; 3D-QSAR; 3-dimensional quantitative structure activity relationship; HFD; high-fat diet; HPLC; high performance liquid chromatography; STZ; streptozotocin; T2DM; type
Combined in silico approaches for the identification of novel inhibitors of human islet amyloid polypeptide (hIAPP) fibrillation
Keywords: مدلسازی فارماکوفور; Islet amyloid polypeptide; Protein structure prediction; Pharmacophore modeling; Computational docking; Molecular dynamics simulation; Binding free energy;
Exploring new scaffolds for angiotensin II receptor antagonism
Keywords: مدلسازی فارماکوفور; Angiotensin II receptor antagonists; Pharmacophore modeling; Virtual screening; Pharmacological characterization; Molecular Dynamics simulations
In silico study of subtilisin-like protease 1 (SUB1) from different Plasmodium species in complex with peptidyl-difluorostatones and characterization of potent pan-SUB1 inhibitors
Keywords: مدلسازی فارماکوفور; Homology modeling; Molecular docking; Subtilisin-like protease; Malaria; Difluorostatone-based inhibitors; Pharmacophore modeling
Evaluation of selected 3D virtual screening tools for the prospective identification of peroxisome proliferator-activated receptor (PPAR) γ partial agonists
Keywords: مدلسازی فارماکوفور; Method comparison; Docking; Pharmacophore modeling; Shape-based modeling; 2D-similarity based search; Peroxisome proliferator-activated gamma partial agonists; A; anion; Acc; accuracy; Ar; aromatic feature; AUC; area under the curve; C; cation; DMEM; Dulb
Investigation on the isoform selectivity of novel kinesin-like protein 1 (KIF11) inhibitor using chemical feature based pharmacophore, molecular docking, and quantum mechanical studies
Keywords: مدلسازی فارماکوفور; Kinesin like protein-1; Pharmacophore modeling; Molecular docking; Density functional theory
Evaluating the stability of pharmacophore features using molecular dynamics simulations
Keywords: مدلسازی فارماکوفور; Pharmacophore modeling; Structure-based pharmacophore modeling; Molecular dynamics; Protein flexibility;
Antibacterial efficacy of fractions and compounds from Indigofera barberi: Identification of DNA gyrase B inhibitors through pharmacophore based virtual screening
Keywords: مدلسازی فارماکوفور; Indigofera barberi; MDR Gramâve bacteria; MIC; Docking; MD simulations; Pharmacophore modeling;
Recent advances in structure-based drug design and virtual screening of VEGFR tyrosine kinase inhibitors
Keywords: مدلسازی فارماکوفور; VEGFR2; VEGFR2 inhibitors; Virtual screening; Pharmacophore modeling; Molecular docking
Designing of potential inhibitors against Staphylococcus aureus sortase A: Combined analogue and structure based approach with in vitro validation
Keywords: مدلسازی فارماکوفور; Staphylococcus aureus sortase A; Pharmacophore modeling; Virtual screening; Indole; Thiazolidine
Pharmacophore modeling and atom-based 3D-QSAR studies on amino derivatives of indole as potent isoprenylcysteine carboxyl methyltransferase (Icmt) inhibitors
Keywords: مدلسازی فارماکوفور; Icmt inhibitors; Amino derivatives; Indole; Pharmacophore modeling; 3D-QSAR; PHASE
Establishment of a screening protocol for identification of aminopeptidase N inhibitors
Keywords: مدلسازی فارماکوفور; Aminopeptidase N; Pharmacophore modeling; Virtual screening; Molecular docking;
Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators
Keywords: مدلسازی فارماکوفور; Glucokinase enzyme; Pharmacophore modeling; Quantitative structure–activity relationship; In-silico screening; In vitro assay
Methods for generating and applying pharmacophore models as virtual screening filters and for bioactivity profiling
Keywords: مدلسازی فارماکوفور; Pharmacophore modeling; Virtual screening; 3D-structures; Conformational models; Bioactivity predictions
Prediction of drug-ABC-transporter interaction - Recent advances and future challenges
Keywords: مدلسازی فارماکوفور; ABC transporters; Computational models; Bioassays; Machine learning; Pharmacophore modeling; Transport inhibition;
Discovery of new human epidermal growth factor receptor-2 (HER2) inhibitors for potential use as anticancer agents via ligand-based pharmacophore modeling
Keywords: مدلسازی فارماکوفور; Human epidermal growth factor receptor-2 (HER2); Pharmacophore modeling; Quantitative structure–activity relationship (QSAR); In silico screening
Prospective performance evaluation of selected common virtual screening tools. Case study: Cyclooxygenase (COX) 1 and 2
Keywords: مدلسازی فارماکوفور; Method comparison; Docking; Pharmacophore modeling; Shape-based modeling; 2D similarity-based search; Cyclooxygenase; A; anion; AA; arachidonic acid; Acc; accuracy; ACE; angiotensin-converting enzyme; Ar; aromatic feature; C; cation; COX; cyclooxygenase;
Identification of p38α MAP kinase inhibitors by pharmacophore based virtual screening
Keywords: مدلسازی فارماکوفور; Cytotoxicity; Molecular docking; p38 MAP kinase; Pharmacophore modeling; Virtual screening
Pharmacophore model of the quercetin binding site of the SIRT6 protein
Keywords: مدلسازی فارماکوفور; SIRT6; Pharmacophore modeling; Frontal displacement chromatography; HAT; HDAC
Identification of novel drug scaffolds for inhibition of SARS-CoV 3-Chymotrypsin-like protease using virtual and high-throughput screenings
Keywords: مدلسازی فارماکوفور; SARS-CoV; Severe Acute Respiratory Syndrome coronavirus; 3CLpro; 3 Chymotrypsin-like cysteine protease; MD; molecular dynamics; VS; virtual screening; CSM; computational solvent mapping; ROC; receiver operating characteristic; RMSD; root mean square devia
Discovery of high affinity ligands for β2-adrenergic receptor through pharmacophore-based high-throughput virtual screening and docking
Keywords: مدلسازی فارماکوفور; Virtual screening; Pharmacophore modeling; β2-Adrenergic receptor; Docking; Scoring
Optimization, pharmacophore modeling and 3D-QSAR studies of sipholanes as breast cancer migration and proliferation inhibitors
Keywords: مدلسازی فارماکوفور; Antimigratory; Antiproliferative; Breast cancer; Brk; Pharmacophore modeling; 3D-QSAR; Sipholane
Identification of novel PTP1B inhibitors by pharmacophore based virtual screening, scaffold hopping and docking
Keywords: مدلسازی فارماکوفور; PTP1B inhibitors; Pharmacophore modeling; Scaffold hopping; Docking; Synthesis and biological activity; PTP1B; protein tyrosine phosphatise-1B; QSAR; quantitative structure activity relationship; PBVS; pharmacophore based virtual screening; SAR; structure
Protective activity of (1S,2E,4R,6R,7E,11E)-2,7,11-cembratriene-4,6-diol analogues against diisopropylfluorophosphate neurotoxicity: Preliminary structure-activity relationship and pharmacophore modeling
Keywords: مدلسازی فارماکوفور; DFP; Neuroprotection; Neurotoxicity; Organophosphorous insecticide; Pharmacophore modeling; Tobacco cembranoids;
3D-QSAR using pharmacophore-based alignment and virtual screening for discovery of novel MCF-7 cell line inhibitors
Keywords: مدلسازی فارماکوفور; 3D-QSAR; Pharmacophore modeling; Virtual screening; Antiestrogenic activity; SERM; MCF-7
Pharmacophore modeling, virtual screening, docking and in silico ADMET analysis of protein kinase B (PKB β) inhibitors
Keywords: مدلسازی فارماکوفور; Pharmacophore modeling; Virtual screening; Docking; PKB β inhibitors; Tripos
Elaborate ligand-based modeling reveal new migration inhibitory factor inhibitors
Keywords: مدلسازی فارماکوفور; Migration inhibitory factor; Pharmacophore modeling; Quantitative structure–activity relationship; In silico screening
Discovery of the first inhibitors of bacterial enzyme d-aspartate ligase from Enterococcus faecium (Aslfm)
Keywords: مدلسازی فارماکوفور; d-Aspartate ligase; Enterococcus faecium; ATP binding site; Pharmacophore modeling; Kinetic measurements; Isothermal titration calorimetry; Antibacterial agents; Drug designATP, adenosine-5′-triphosphate; ITC, isothermal titration calorimetry; MIC, minima