Discovery of LRRK2 inhibitors by using an ensemble of virtual screening methods
Keywords: غربالگری مجازی; LRRK2; Virtual screening; Parkinson's disease; Homology modelling;
مقالات ISI غربالگری مجازی (ترجمه نشده)
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Evolutionary conservation of influenza A PB2 sequences reveals potential target sites for small molecule inhibitors
Keywords: غربالگری مجازی; PB2; polymerase basic protein 2; PB1; polymerase basic protein 1; PA; polymerase acidic; PAINS; pan assay interference compounds; NCI; National Cancer Institute; NCBI; National Centre for Biotechnology Information; NP; nucleoprotein; mGTP; methylguanosine
Toward a hierarchical virtual screening and toxicity risk analysis for identifying novel CA XII inhibitors
Keywords: غربالگری مجازی; Carbonic anhydrase isoform XII; Pharmacophore modeling; Virtual screening; Toxicity; Docking; Tanimoto;
Identification of influenza polymerase inhibitors targeting polymerase PB2 cap-binding domain through virtual screening
Keywords: غربالگری مجازی; Virtual screening; Influenza; Inhibitors; PB2 cap-binding domain;
Dihydropyrazole and dihydropyrrole structures based design of Kif15 inhibitors as novel therapeutic agents for cancer
Keywords: غربالگری مجازی; Motor protein; Pharmacophore; QSAR; Virtual screening; Docking;
Research ArticlePharmacophore based 3D-QSAR modeling, virtual screening and docking for identification of potential inhibitors of β-secretase
Keywords: غربالگری مجازی; BACE1; β-secretase; AD; Alzheimer's disease; Aβ; amyloid-β; BBB; blood brain barrier; PDB; protein data bank; rmsd; root mean square deviation; IC50; inhibitory concentration; β-secretase; Alzheimer's disease; Pharmacophore; Virtual screening; Doc
Structure-based virtual screening and optimization of modulators targeting Hsp90-Cdc37 interaction
Keywords: غربالگری مجازی; Hsp90-Cdc37; Protein-protein interaction; Virtual screening;
Receptor structure-based discovery of non-metabolite agonists for the succinate receptor GPR91
Keywords: غربالگری مجازی; GPR91; SUCNR1; Metabolite receptor; GPCR; Drug discovery; Virtual screening; Chemical design;
Identification of novel anti cancer agents by applying insilico methods for inhibition of TSPO protein
Keywords: غربالگری مجازی; Cancer; Homology modelling; Pairwise sequence alignment; TMHMM; TM pred; Virtual screening; Prime MMGBSA; Autodock;
Discovery of novel DNA methyltransferase 3A inhibitors via structure-based virtual screening and biological assays
Keywords: غربالگری مجازی; Epigenetics; DNMT3A inhibitors; Virtual screening; Molecular docking;
Targeting the dengue β-OG with serotype-specific alkaloid virtual leads
Keywords: غربالگری مجازی; Dengue virus; Virus-host fusion inhibitor; β-OG pocket; Serotype-specificity; Virtual lead; Virtual screening; Molecular docking; Lead optimisation;
Identification of small molecular ligands as potent inhibitors of fatty acid metabolism in Mycobacterium tuberculosis
Keywords: غربالگری مجازی; Mycobacterium tuberculosis; Fatty acid metabolism; Virtual screening; Docking; Homology modeling; ADME;
Selective ATP competitive leads of CDK4: Discovery by 3D-QSAR pharmacophore mapping and molecular docking approach
Keywords: غربالگری مجازی; CDK4; ATP competitive inhibitors; 3D-QSAR pharmacophore; Virtual screening; Docking; ADME;
Hyphenated 3D-QSAR statistical model-scaffold hopping analysis for the identification of potentially potent and selective sigma-2 receptor ligands
Keywords: غربالگری مجازی; Sigma receptor; Sigma-2 receptor; 3D-QSAR; Scaffold hopping; Virtual screening; Forge and Spark software; Bioisosteric replacements;
Discovery of furan carboxylate derivatives as novel inhibitors of ATP-citrate lyase via virtual high-throughput screening
Keywords: غربالگری مجازی; Virtual screening; Furoic acid; ATP citrate lyase inhibitor; Cancer metabolism; Cancer stemness;
Structure based virtual screening for identification of potential quorum sensing inhibitors against LasR master regulator in Pseudomonas aeruginosa
Keywords: غربالگری مجازی; P. aeruginosa; Molecular docking; Quorum sensing inhibitors; ADME; Virtual screening; Lipinski rule;
Discovery of potential Zika virus RNA polymerase inhibitors by docking-based virtual screening
Keywords: غربالگری مجازی; Zika virus; Docking; Virtual screening; RNA polymerase; Inhibitors;
Identification of novel potential scaffold for class I HDACs inhibition: An in-silico protocol based on virtual screening, molecular dynamics, mathematical analysis and machine learning
Keywords: غربالگری مجازی; Virtual screening; Molecular dynamics; Histone deacetylases inhibitors;
Pharmacophore modeling, virtual screening and molecular docking of ATPase inhibitors of HSP70
Keywords: غربالگری مجازی; HSP 70; Pharmacophore modeling; Virtual screening; Molceular Docking;
Structural insights of SmKDAC8 inhibitors: Targeting Schistosoma epigenetics through a combined structure-based 3D QSAR, in vitro and synthesis strategy
Keywords: غربالگری مجازی; 3D QSAR; Three-Dimensional Quantitative Structure-Activity Relationships; BZDs; Benzodiazepine Derivatives; hKDAC; Human Lysine Deacetylase; KDACI; Lysine Deacetylase Inhibitor; NCI; National Cancer Institute; NEt3; Triethylamine; SLAs; Simplified Largazo
Performance of a docking/molecular dynamics protocol for virtual screening of nutlin-class inhibitors of Mdmx
Keywords: غربالگری مجازی; EF; enrichment factor; FP; fluorescence polarization; LIE; linearized interaction energy; MM/PBSA; molecular mechanics/poisson - Boltzmann surface area; NPT; number, pressure-temperature; NTD; N-terminal transactivation domain; RMSD; root mean square de
Novel chemotypes targeting tubulin at the colchicine binding site and unbiasing P-glycoprotein
Keywords: غربالگری مجازی; Virtual screening; Docking; Tubulin; P-gp;
Combined multi-pharmacophore, molecular docking and molecular dynamic study for discovery of promising MTH1 inhibitors
Keywords: غربالگری مجازی; MTH1; Pharmacophore; Virtual screening; Molecular docking; Molecular dynamics studies;
Discovery of novel non-competitive inhibitors of mammalian neutral M1 aminopeptidase (APN)
Keywords: غربالگری مجازی; M1 family; Neutral aminopeptidase; Virtual screening; Non-competitive inhibitors; In vivo inhibition;
Designing novel inhibitors against histone acetyltransferase (HAT:Â GCN5) of Plasmodium falciparum
Keywords: غربالگری مجازی; Plasmodium falciparum; Virtual screening; Epigenetics; HAT; GCN5;
Identification of novel PAD4 inhibitors based on a pharmacophore model derived from transition state coordinates
Keywords: غربالگری مجازی; Protein arginine deiminases; Transition state; Molecular dynamic; Pharmacophore; Virtual screening;
Exploring putative inhibitors of Death Associated Protein Kinase 1 (DAPK1) via targeting Gly-Glu-Leu (GEL) and Pro-Glu-Asn (PEN) substrate recognition motifs
Keywords: غربالگری مجازی; DAPK1; Death Associated Protein Kinase 1; NMDARs; N-methyl-D-aspartate receptors; NMDAR2A or NR2A; N-methyl-D-aspartate receptor subtype 2A; NMDAR2B or NR2B; N-methyl-D-aspartate receptor subtype 2B; NSC; neuronal survival-signaling complex; NDC; neuronal
Sphingosine kinase 1 (SK1) allosteric inhibitors that target the dimerization site
Keywords: غربالگری مجازی; 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
Identification of novel microsomal prostaglandin E2 synthase-1 (mPGES-1) lead inhibitors from Fragment Virtual Screening
Keywords: غربالگری مجازی; Molecular docking; Cancer; Inflammation; mPGES-1 inhibitors; Virtual screening;
Discovery of nanomolar ligands with novel scaffolds for the histamine H4 receptor by virtual screening
Keywords: غربالگری مجازی; Histamine; Virtual screening; H4 receptor; Homology model; Docking; Drug discovery;
Multiple machine learning based descriptive and predictive workflow for the identification of potential PTP1B inhibitors
Keywords: غربالگری مجازی; Protein-tyrosine phosphatase 1B; Type-2 diabetes; Support vector machine; Virtual screening; Structure fragments;
Identification of dibenzyl imidazolidine and triazole acetamide derivatives through virtual screening targeting amyloid beta aggregation and neurotoxicity in PC12Â cells
Keywords: غربالگری مجازی; Alzheimer's disease; Amyloid β; Virtual screening; Imidazolidine; Triazole; Benzoxazole;
Tandem application of ligand-based virtual screening and G4-OAS assay to identify novel G-quadruplex-targeting chemotypes
Keywords: غربالگری مجازی; G-quadruplex; Virtual screening; Anticancer agents; Drug discovery;
In silico identification of inhibitors of ribose 5-phosphate isomerase from Trypanosoma cruzi using ligand and structure based approaches
Keywords: غربالگری مجازی; Ribose 5-phosphate isomerase; Trypanosoma cruzi; Chagas disease; Virtual screening; Pharmacophore modelling; Molecular docking; Molecular dynamics; ADMET;
Pharmacophore modeling and conformational analysis in the gas phase and in aqueous solution of regioisomeric melatonin analogs. A theoretical and experimental study
Keywords: غربالگری مجازی; 2-(N-acylaminoalkyl)indoles; Synthesis; Virtual screening; Pharmacophore modeling; Gas-phase; Continuum solvent;
Discovery of benzothiazole derivatives as novel non-sulfamide NEDD8 activating enzyme inhibitors by target-based virtual screening
Keywords: غربالگری مجازی; Benzothiazoles; Virtual screening; NAE inhibitors;
Venom-derived peptides inhibiting Kir channels: Past, present, and future
Keywords: غربالگری مجازی; Bee venom; Bioinformatics; Computational docking; Homology modeling; Molecular dynamics; Inwardly rectifying potassium channels; Ion channel structure; Protein-protein interactions; Venom peptides; Virtual screening; Electrophysiology;
Screening and biological evaluation of a novel STAT3 signaling pathway inhibitor against cancer
Keywords: غربالگری مجازی; STAT3; SH2 domain; Inhibitor; Cancer; Anticancer drug; Virtual screening;
Discovery of selective inhibitors of tyrosyl-DNA phosphodiesterase 2 by targeting the enzyme DNA-binding cleft
Keywords: غربالگری مجازی; Tyrosyl-DNA phosphodiesterase 2; TDP2; Inhibitor; Virtual screening; Rational drug design;
Herbalog: A tool for target-based identification of herbal drug efficacy through molecular docking
Keywords: غربالگری مجازی; Herbalog; Natural product; Virtual screening; Molecular docking; FABP4 inhibitor; Andrographis paniculata; CXCR4; C-X-C chemokine receptor type 4; RMSD; Root-mean square deviation; FABP4; Fatty acid binding protein 4; 1; 8-ANS, 1-Anilinonaphthalene-8-sulf
Identification of new SUMO activating enzyme 1 inhibitors using virtual screening and scaffold hopping
Keywords: غربالگری مجازی; Sumoylation; SUMO; SUMO E1 inhibitor; Virtual screening; Scaffold hopping
Discovery, design and synthesis of 6H-anthra[1,9-cd]isoxazol-6-one scaffold as G9a inhibitor through a combination of shape-based virtual screening and structure-based molecular modification
Keywords: غربالگری مجازی; Histone methyltransferases; G9a inhibitor; Virtual screening; Structure-activity relationship; Anti-cancer;
Application of virtual screening to the discovery of novel nicotinamide phosphoribosyltransferase (NAMPT) inhibitors with potential for the treatment of cancer and axonopathies
Keywords: غربالگری مجازی; NAMPT; Virtual screening; Axon degeneration; Molecular docking; Similarity searching;
Integrative approaches for identification of novel ISCL inhibitors in Leishmaniasis: A computational insight into the structure
Keywords: غربالگری مجازی; ISCL; inositol phosphosphingolipid phospholipase C-Like; KEGG; Kyoto encyclopedia of genes and genomes; PC; phosphatidyl choline; PI; phosphatidyl inositol; PE; phosphatidyl ethanolamine; PS; phosphatidyl serine; QSAR; quantitative structure activity rela
Design, synthesis and biological evaluation of 5-amino-4-(1H-benzoimidazol-2-yl)-phenyl-1,2-dihydro-pyrrol-3-ones as inhibitors of protein kinase FGFR1
Keywords: غربالگری مجازی; Protein kinase FGFR1; Inhibitor; 5-Amino-4-(1H-benzoimidazol-2-yl)-phenyl-1,2-dihydro-pyrrol-3-ones; Virtual screening; Kinase assay
High throughput virtual screening and in silico ADMET analysis for rapid and efficient identification of potential PAP248-286 aggregation inhibitors as anti-HIV agents
Keywords: غربالگری مجازی; Amyloid fibril; SEVI; PAP248-286; HIV; Epigallocatechin-3-gallate; Docking; Virtual screening; ADMET
Discovery of novel 7-azaindoles as PDK1 inhibitors
Keywords: غربالگری مجازی; PDK1; Kinase inhibitor; Structure-based design; Fragment-screening; Protein crystallography; Virtual screening
Molecular similarity guided optimization of novel Nrf2 activators with 1,2,4-oxadiazole core
Keywords: غربالگری مجازی; Keap1; Kelch-like ECH-associated protein-1; Nrf2; nuclear factor erythroid 2-related factor 2; ARE; antioxidant response element; NQO1; NAD(P)H/quinone oxidoreductase; HO-1; heme oxygenase-1; γ-GCS; γ-glutamyl cysteine synthetase; VS; virtual screening;
Identification of small-molecule compounds targeting the dishevelled PDZ domain by virtual screening and binding studies
Keywords: غربالگری مجازی; Dishevelled; PDZ domain; Pharmacophore; Wnt; Virtual screening; Docking; Surface plasmon resonance; Fluorescence spectroscopy;
Exploring new scaffolds for angiotensin II receptor antagonism
Keywords: غربالگری مجازی; Angiotensin II receptor antagonists; Pharmacophore modeling; Virtual screening; Pharmacological characterization; Molecular Dynamics simulations