Keywords: کارایی لیگاند; Diabetes; FFA1; Hyperglycemia; Insulin secretion; Ligand efficiency;
مقالات ISI کارایی لیگاند (ترجمه نشده)
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Keywords: کارایی لیگاند; Diabetes; FFA1; Lipophilicity; Ligand efficiency; Pharmacokinetic property;
Keywords: کارایی لیگاند; Lead optimisation; Lipophilicity; Lipophilic ligand efficiency; Ligand efficiency;
Keywords: کارایی لیگاند; Leishmania; Click reaction; Thiosemicarbazones; Anti-folate; Drug-likeness; Ligand efficiency;
Keywords: کارایی لیگاند; FFA1 agonist; OGTT; Amide linkers; Ligand efficiency; Type 2 diabetes
Keywords: کارایی لیگاند; FFA1 agonist; Phenoxyacetic acid; Ligand efficiency; Type 2 diabetes; Hypoglycemia;
Keywords: کارایی لیگاند; PAN; polymerase acidic protein N-terminal domain; MD; molecular dynamics; MM/GBSA; molecular mechanics/generalized Born surface area; H5N1; hemagglutinin type 5 and neuraminidase type; M2 protein; matrix protein 2; HIV; human immunodeficiency virus; SBDD;
Keywords: کارایی لیگاند; ADME; absorption/distribution/metabolism/excretion; BBB; blood-brain barrier; CD3OD; tetradeuteromethanol; CDCl3; deuterochloroform; CH2Cl2; dichloromethane; C log D; distribution coefficient; C log P; calculated partition coefficient; CNS; central
Keywords: کارایی لیگاند; Ligand efficiency; Fit quality; Virtual screening; Pharmacophore model; Aurora kinase inhibitor3D-QSAR, three dimensional quantitative structure–activity relationship; EF, enrichment factor; FBDD, fragment-based drug discovery; FQ, fit quality; HA, number
Keywords: کارایی لیگاند; DENV; Dengue virus; NS; non-structural protein; MTase; methyltransferase; Hel; helicase; AdoMet; S-adenosyl-l-methionine; AdoHcy; S-adenosyl-l-homocysteine; FBDD; fragment-based drug discovery; FBS; fragment-based screening; FBS-X; FBS by X-ray crystallog
Keywords: کارایی لیگاند; AGEs; advanced glycation end-products; ALR1; aldehyde reductase; ALR2; aldose reductase; ARI; aldose reductase inhibitor; BEI; binding efficiency index; DHN; 1,4-dihydroxynonene; GSH; glutathione; HNE; 4-hydroxynonenal; LE; ligand efficiency; LELP; ligand
Keywords: کارایی لیگاند; Lipophilic efficiency; Ligand efficiency; Composite parameters; Efficiency metrics;
A focused fragment library targeting the antibiotic resistance enzyme - Oxacillinase-48: Synthesis, structural evaluation and inhibitor design
Keywords: کارایی لیگاند; Crystal structure; Inhibition properties; Benzoic acid derivatives; Serine-β-lactamase inhibitors; Fragments; Structure-guided drug design; DMSO; dimethyl sulfoxide; OXA; oxacillinase; IC50; half maximal inhibitory concentration; LE; ligand efficiency; M
New aziridine-based inhibitors of cathepsin L-like cysteine proteases with selectivity for the Leishmania cysteine protease LmCPB2.8
Keywords: کارایی لیگاند; Cysteine protease; Inhibitor; Aziridine; Rhodesain; Cruzain; Leishmania; DCC; Dicyclohexylcarbodiimide; DMAP; 4-(Dimethylamino)pyridine; DPSI; (S,S)-Diphenylsulfimine; GB/VI methodology; Generalized Born/Volume Integral methodology; LE; ligand efficiency;
ERK1/2 inhibitors: New weapons to inhibit the RAS-regulated RAF-MEK1/2-ERK1/2 pathway
Keywords: کارایی لیگاند; Akt; oncogene in the transforming retrovirus, AKT8; AP-1; activator protein 1; ARAF; v-raf murine sarcoma 3611 viral oncogene homologue; ASK1; apoptosis signal-regulating kinase 1; BCL2; B-cell lymphoma 2; BCL-XL; B-cell lymphoma extra large; BRAF; v-raf
Synthesis, structure and properties of N-aminosaccharin - A selective inhibitor of human carbonic anhydrase I
Keywords: کارایی لیگاند; N-Aminosaccharin; N-Amination; hCA I inhibitor; Oxidative aminoaziridination; Ligand efficiency;
Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain
Keywords: کارایی لیگاند; Alpha; amplified luminescent proximity homogeneous assay; ATAD2; ATAD2 ATPase family, AAA domain containing 2; BAZ2A; bromodomain adjacent to zinc finger domain protein 2A; BAZ2B; bromodomain adjacent to zinc finger domain protein 2B; BRPF1; bromodomain a
Design and optimization of aspartate N-acetyltransferase inhibitors for the potential treatment of Canavan disease
Keywords: کارایی لیگاند; ANAT; aspartate N-acetyltransferase; CD; Canavan disease; DCM; dichloromethane; DTNB; dithionitrobenzoate; EDCl; 1-ethyl-3-(3-(dimethylamino)propyl)carbodiimide; HEPES; 4-(2-hydroxyethyl)piperazine-1-ethanesulfonic acid; IPTG; isopropyl-β-thiogalactoside
Discovery of BAZ2A bromodomain ligands
Keywords: کارایی لیگاند; BAZ2A bromodomain; Fragment-based drug design; High-throughput docking; Ligand-observed NMR spectroscopy; Protein X-ray crystallography; BAZ2A; bromodomain adjacent to zinc finger domain protein 2A; BAZ2B; bromodomain adjacent to zinc finger domain 2B; BE
Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design
Keywords: کارایی لیگاند; Phenyl [(phenylcarbamoyl)amino]benzene-1-sulfonate derivatives; N-Phenyl-[(phenylcarbamoyl)amino]benzene-1-sulfonamide derivatives; Fragment-linking strategy; Dengue virus; NS5 methyltransferase inhibitors; Antiviral activity; DENV; dengue virus; NS; non-
Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors
Keywords: کارایی لیگاند; AcOH; acetic acid; Ang I; angiotensin I; Ang II; angiotensin II; AUC; area under the blood concentration-time curve; C5min; concentration in plasma 5Â min after administration; CLtotal; total clearance; Cmax; maximum concentration in plasma; DIEA; N,N-d
Aminoglycoside binding and catalysis specificity of aminoglycoside 2â³-phosphotransferase IVa: A thermodynamic, structural and kinetic study
Keywords: کارایی لیگاند; APH(2â³); aminoglycoside 2â³-phosphotransferases; APH(3â²); aminoglycoside 3â²,5â³-phosphotransferases; LE; ligand efficiency; NCNO; number of non-hydrogen atoms of the ligand; PMF; potential of mean force; Aminoglycoside modifying enzymes; Transient
Discovery of novel inhibitors of Aurora kinases with indazole scaffold: In silico fragment-based and knowledge-based drug design
Keywords: کارایی لیگاند; Aurora kinases inhibitor; Indazole; Ligand efficiency; Isoform selectivity; Structure-activity relationship (SAR);
Computer aided drug discovery of highly ligand efficient, low molecular weight imidazopyridine analogs as FLT3 inhibitors
Keywords: کارایی لیگاند; FLT3; Kinase inhibitor; AML; Ligand efficiency; Computer aided drug discovery; FLT3; Fms-like tyrosine kinase 3; acute myeloid leukemia; AML; ITD; internal tandem duplication; juxtamembrane; JM; RAS; rat sarcoma; RAF; rapidly accelerated fibrosarcoma; JAK
Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators
Keywords: کارایی لیگاند; Nrf2; Keap1; Protein-protein interaction; Transcription factor; Cul3; Keap1/Nrf2 interaction; BTB; Broad complex, Tramtrack and Bric-Ã -Brac; LE; Ligand efficiency; DMEM; Dubecco's modified Eagle's medium; FBS; fetal bovine serum; HMOX1; heme oxygenase
Phosphoinositide-3-kinase inhibitors: Evaluation of substituted alcohols as replacements for the piperazine sulfonamide portion of AMG 511
Keywords: کارایی لیگاند; Phosphoinositide-3-kinase-alpha; Kinase inhibitor; Protein kinase B; Ribose pocket; Ligand efficiency;
Discovery of a novel series of potent MK2 non-ATP competitive inhibitors using 1,2-substituted azoles as cis-amide isosteres
Keywords: کارایی لیگاند; cis-Amide bond; Amide bond isostere; MK2 inhibitors; Conformational constraint; Ligand efficiency;
In silico investigation of medicinal spectrum of imidazo-azines from the perspective of multitarget screening against malaria, tuberculosis and Chagas disease
Keywords: کارایی لیگاند; Docking; Imidazo-azines; Ligand efficiency; Multitarget screening; Lead-likeness
Kinase domain inhibition of leucine rich repeat kinase 2 (LRRK2) using a [1,2,4]triazolo[4,3-b]pyridazine scaffold
Keywords: کارایی لیگاند; AD; Alzheimer's disease; ANK; ankyrin repeat domain; ARM; armadillo repeat domain; AUC; area under the curve; BA; brain availability; BBB; blood brain barrier; BCRP; breast cancer related protein; BI; brain impairment; CSD; Cambridge Structural Database
Naphthyridinone (NTD) integrase inhibitors: N1 Protio and methyl combination substituent effects with C3 amide groups
Keywords: کارایی لیگاند; HIV integrase; GSK364735; Naphthyridinone; Ligand efficiency;
Inhibitors of HIV-1 attachment. Part 8: The effect of C7-heteroaryl substitution on the potency, and in vitro and in vivo profiles of indole-based inhibitors
Keywords: کارایی لیگاند; HIV-1 attachment inhibitors; Indole glyoxamide; Heterocycles; Ligand efficiency; Lipophilic ligand efficiency;
The development of CNS-active LRRK2 inhibitors using property-directed optimisation
Keywords: کارایی لیگاند; PD; Parkinson's disease; LRRK2; leucine-rich repeat kinase 2; DLP1; dynamin-like protein 1; FOXO1; forkhead box transcription factor; 4E-BP; eukaryotic initiation factor 4E (eIF4E)-binding protein; SBDD; structure-based drug design; HTS; high throughput
The thermodynamic basis for the use of lipophilic efficiency (LipE) in enthalpic optimizations
Keywords: کارایی لیگاند; Lipophilic efficiency; Ligand efficiency; Enthalpy; Composite parameters; Thermodynamics;
Cyclopropane-based conformational restriction of GABA by a stereochemical diversity-oriented strategy: Identification of an efficient lead for potent inhibitors of GABA transports
Keywords: کارایی لیگاند; ANOVA; analysis of variance; BGT; betaine-GABA transporter; CHO; Chinese hamster ovary; CNS; central nervous systems; EPM; elevated plus maze; GABA; γ-aminobutyric acid; GAT; GABA transporter; LE; ligand efficiency; PTZ; pentylenetetrazole; SNAP; 1-(2-[t
Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases
Keywords: کارایی لیگاند; AGC; protein kinases A G and C; ATP; adenosine triphosphate; 9-BBN; 9-borabicyclo[3.1.1.]nonane Boc tert-butyloxycarbonyl; CAMK; calcium/calmodulin-dependent kinases; Cbz; benzyloxycarbonyl; DFG; aspartate-phenylalanine-glycine sequence; DIBAL-H; diis
Flavones as isosteres of 4(1H)-quinolones: Discovery of ligand efficient and dual stage antimalarial lead compounds
Keywords: کارایی لیگاند; Malaria; Flavone; Ligand efficiency; Dual stage inhibitorCQ, chloroquine; DBU, 1,8-diazabicycloundec-7-ene; DMF, N,N-dimethylformamide; EEF, exo-erythrocytic form; LE, ligand efficiency; NBS, N-bromosuccinimide; PfNDH2, Plasmodium falciparum NADH:ubiquino
Thieno[3,2-d]pyrimidin-4(3H)-one derivatives as PDK1 inhibitors discovered by fragment-based screening
Keywords: کارایی لیگاند; 3-Phosphoinositide dependent protein kinase-1 (PDK1); Fragment screening; Kinase inhibitor design; Ligand efficiency;
Discovery of triazolopyrimidine-based PDE8B inhibitors: Exceptionally ligand-efficient and lipophilic ligand-efficient compounds for the treatment of diabetes
Keywords: کارایی لیگاند; Phosphodiesterase 8B; PDE8B; Diabetes; Ligand efficiency; Lipophilic ligand efficiency;
Discovery of 3-aryloxy-lactam analogs as potent androgen receptor full antagonists for treating castration resistant prostate cancer
Keywords: کارایی لیگاند; Androgen receptor; AR antagonist; Prostate cancer; Ligand efficiency; Polar surface area; PSA; Castration resistant prostate cancer; CRPC; LBD; NHR;
Design of oxobenzimidazoles and oxindoles as novel androgen receptor antagonists
Keywords: کارایی لیگاند; Androgen receptor; AR antagonist; Prostate cancer; Ligand efficiency; CRPC; LBD; NHR
Discovery of a series of potent and selective human H4 antagonists using ligand efficiency and libraries to explore structure–activity relationship (SAR)
Keywords: کارایی لیگاند; Histamine; Antagonist; Ligand efficiency; Library; Pyrimidine
Investigation of the pyrazinones as PDE5 inhibitors: Evaluation of regioisomeric projections into the solvent region
Keywords: کارایی لیگاند; PDE5 inhibitors; Pyrazinones; Lead optimization; Ligand efficiency; Lipophilic efficiency
The discovery of benzanilides as c-Met receptor tyrosine kinase inhibitors by a directed screening approach
Keywords: کارایی لیگاند; c-Met; Kinase; Directed screening; Ligand efficiency; Secondary metabolism; Bio-isosteres; Decisions; Benzanilides;
The successful quest for oral factor Xa inhibitors; learnings for all of medicinal chemistry?
Keywords: کارایی لیگاند; Factor Xa; Anticoagulants; Oral drugs; Ligand efficiency; propert forecast index
Synthesis and biological activity of splitomicin analogs targeted at human NAD+-dependent histone deacetylases (sirtuins)
Keywords: کارایی لیگاند; HITGYSJTYLSBLD-UHFFFAOYSA-OBenzimidazole; Histone deacetylases; Ligand efficiency; Sirtuins; Splitomicin
3-Aryl-4-(arylhydrazono)-1H-pyrazol-5-ones: Highly ligand efficient and potent inhibitors of GSK3β
Keywords: کارایی لیگاند; GSK3β; Kinase inhibitors; Pyrazolones; Ligand efficiency; Binding efficiency; Hit-to-lead; Lead-like
Identification of potent ITK inhibitors through focused compound library design including structural information
Keywords: کارایی لیگاند; ITK; Interleukin-2 inducible T cell kinase; ITK inhibitors; Library design; Kinases; Drug design; Docking; Crystal structure; X-ray; Lead finding; Lead optimisation; Focused kinase library; Ligand efficiency
Synthesis and SAR of novel imidazoles as potent and selective cannabinoid CB2 receptor antagonists with high binding efficiencies
Keywords: کارایی لیگاند; Binding efficiency index; Ligand efficiency; Cannabinoid CB2 receptor; Inverse agonist; Polar surface area; Lipophilicity; Subtype selectivity; Ligand-lipophilicity efficiency; Lipophilic efficiency
Structure-guided expansion of kinase fragment libraries driven by support vector machine models
Keywords: کارایی لیگاند; FBDD; fragment-based drug design; SBDD; structure-based drug design; QSAR; quantitative structure activity relationship; SVM-FP; support vector machine-fingerprints; PPV; positive predicted value; LE; ligand efficiency; HAC; heavy atom count; AMW; atomi
Synthesis and SAR of 1,2,3,4-tetrahydroisoquinolin-1-ones as novel G-protein-coupled receptor 40 (GPR40) antagonists
Keywords: کارایی لیگاند; Diabetes; GPR40; Tetrahydroisoquinolinones; Ligand efficiency