Keywords: بهینه سازی سرب; Drug-repurposing discovery; Protein kinase inhibitor; Lead optimization; Antifungal agrochemical;
مقالات ISI بهینه سازی سرب (ترجمه نشده)
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Keywords: بهینه سازی سرب; Chiral pesticide; Lead optimization; Drimane; Oxazinone; Structure-activity relationship;
Keywords: بهینه سازی سرب; Chiral pesticide; Lead optimization; Natural products; Mixed synthesis; Structure-activity relationship;
Keywords: بهینه سازی سرب; PCP; physicochemical properties; Ro5; Lipinski rule of five; PCA; principal component analysis; AlogP; partition coefficient; GABA; gamma-aminobutyric acid; PSA; polar surface area; MR; molecular refractivity; QED; quantitative estimate of drug-likeness;
Keywords: بهینه سازی سرب; Tuberculosis; High throughput screening; Antitubercular drugs; Lead optimization;
Keywords: بهینه سازی سرب; Computer-Aided Drug Discovery and Design (CADDD); Target prediction; Pharmacophore; Hit identification; Lead optimization; Cancer; Descubrimiento y diseño de fármacos asistidos por ordenador; Predicción de blancos; Farmacóforo; Identificación de hits
Keywords: بهینه سازی سرب; Chagas' disease; Cruzain; Protease inhibitors; Pharmacokinetics; Lead optimization;
Keywords: بهینه سازی سرب; Drug design; Lead optimization; Structure-activity relationship; Protein–ligand binding; Molecular recognition; Thermolysinbn, benzyl; i-Bu, isobutyl; n-Bu, normal butyl; sec-Bu, secondary butyl; tert-Bu, tertiary butyl; Et, ethyl; Eq., equation; ITC, iso
Synthesis and biological evaluation of anti-cancer agents that selectively inhibit Her2 over-expressed breast cancer cell growth via down-regulation of Her2 protein
Keywords: بهینه سازی سرب; Her2; Breast cancer; Lead optimization; SAR;
Performance of machine learning algorithms for qualitative and quantitative prediction drug blockade of hERG1 channel
Keywords: بهینه سازی سرب; Drug-induced cardiotoxicity; Herg1 channel; Machine-learning; Gradient-boosting; Lead optimization; Drug discovery; Quantitative structure activity relationship;
Identification and analyses of natural compounds as potential inhibitors of TRAF6-Basigin interactions in melanoma using structure-based virtual screening and molecular dynamics simulations
Keywords: بهینه سازی سرب; Melanoma metastasis; ZINC database; Virtual screening; Molecular docking; Molecular dynamics simulations; Lead optimization; TRAF6; Basigin;
Structure activity relationship and optimization of N-(3-(2-aminothiazol-4-yl)aryl)benzenesulfonamides as anti-cancer compounds against sensitive and resistant cells
Keywords: بهینه سازی سرب; Thiazolyl-benzenesulfonamides; Structure activity relationship; Lead optimization; Drug resistance; Cancer; Autophagy and apoptosis;
Target identification, lead optimization and antitumor evaluation of some new 1,2,4-triazines as c-Met kinase inhibitors
Keywords: بهینه سازی سرب; Target fishing; Lead optimization; c-Met kinase; Docking; 1,2,4-Triazines; Antitumor agents;
Lead optimization of a pyrazolo[1,5-a]pyrimidin-7(4H)-one scaffold to identify potent, selective and orally bioavailable KDM5 inhibitors suitable for in vivo biological studies
Keywords: بهینه سازی سرب; Histone demethylase; KDM5; Selective KDM5 inhibitors; Epigenetics; Drug resistance; Lead optimization
Discovery of 3,5-substituted 6-azaindazoles as potent pan-Pim inhibitors
Keywords: بهینه سازی سرب; Pim kinases; Kinase inhibitor; Screening; Fragment based screen; Structure based drug design; Lead optimization;
LEADOPT: An automatic tool for structure-based lead optimization, and its application in structural optimizations of VEGFR2 and SYK inhibitors
Keywords: بهینه سازی سرب; Structure-based drug design (SBDD); Lead optimization; Fragment growing; Fragment replacing; Ligand efficiencyR&D, research and development; SBDD, structure-based drug design; LE, ligand efficiency; 3D-QSAR, three-dimensional quantitative structure activi
Discovery of 5-(1H-indol-5-yl)-1,3,4-thiadiazol-2-amines as potent PIM inhibitors
Keywords: بهینه سازی سرب; PIM kinases; Kinase inhibitors; 1,3,4-Thiadiazol-2-amines; Lead optimization;
The hit-to-lead optimization of 1,2,3,4,4a,9a-hexahydro-1H-xanthenes as glucocorticoid receptor antagonists
Keywords: بهینه سازی سرب; Glucocorticoid receptor; Antagonist; 1,2,3,4,4a,9a-Hexahydroxanthene; Structure–activity relationship; Lead optimization
Discovery and optimization of Lu AF58801, a novel, selective and brain penetrant positive allosteric modulator of alpha-7 nicotinic acetylcholine receptors: Attenuation of subchronic phencyclidine (PCP)-induced cognitive deficits in rats following oral ad
Keywords: بهینه سازی سرب; Nicotinic acetylcholine receptors; Positive allosteric modulator; Electrophysiology; Lead optimization; Novel object recognition;
From virtual to clinical: The discovery of PGN-1531, a novel antagonist of the prostanoid EP4 receptor
Keywords: بهینه سازی سرب; EP4 receptor antagonist; Hit-finding; Lead optimization; Migraine; Cerebral vasodilatation;
Lead optimization of dual tubulin and Hsp27 inhibitors
Keywords: بهینه سازی سرب; Tubulin; Hsp27; Cancer; Lead optimization
Design and synthesis of 2-amino-6-(1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazines as novel Hsp90 inhibitors
Keywords: بهینه سازی سرب; Structure-based drug design; Lead optimization; Antitumor agent; Hsp90 inhibitor
Design, synthesis and molecular modelling studies of novel 3-acetamido-4-methyl benzoic acid derivatives as inhibitors of protein tyrosine phosphatase 1B
Keywords: بهینه سازی سرب; Diabetes; PTP1B; Acetamido benzoic acid derivatives; Molecular modelling; Lead optimization;
Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design
Keywords: بهینه سازی سرب; Pim kinases; Kinase inhibitor; Structure based drug design; High throughput screening; Lead optimization
Optimization of phenylacetic acid derivatives for CRTH2 and DP selective antagonism
Keywords: بهینه سازی سرب; CRTH2; DP; PGD2; GPCR; Antagonist; Asthma; Allergic diseases; Lead optimization; SAR;
Optimization of 2,4-diarylanilines as non-nucleoside HIV-1 reverse transcriptase inhibitors
Keywords: بهینه سازی سرب; Diarylaniline; NNRTIs; Lead optimization; Anti-HIV agents
Lead optimization of 2-(piperidin-3-yl)-1H-benzimidazoles: Identification of 2-morpholin- and 2-thiomorpholin-2-yl-1H-benzimidazoles as selective and CNS penetrating H1-antihistamines for insomnia
Keywords: بهینه سازی سرب; Lead optimization; Structure-activity relationship (SAR); Benzimidazole; H1-antihistamines; Insomnia; CNS penetration;
Design and synthesis of novel macrocyclic 2-amino-6-arylpyrimidine Hsp90 inhibitors
Keywords: بهینه سازی سرب; Structure-based drug design; Lead optimization; Macrocyclic molecule; Antitumor agent; Hsp90 inhibitor;
Discovery of a second generation agonist of the orphan G-protein coupled receptor GPR119 with an improved profile
Keywords: بهینه سازی سرب; GPR119; GPCR; Diabetes; Lead optimization
Discovery of N6-phenyl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine derivatives as novel CK1 inhibitors using common-feature pharmacophore model based virtual screening and hit-to-lead optimization
Keywords: بهینه سازی سرب; Casein kinase 1; Pharmacophore; Virtual screening; Lead optimization; Cancer; Central nervous system disordersCK1, casein kinase 1; VS, virtual screening; HTS, high-throughput screening; QSAR, quantitative structure–activity relationship; PDB, protein dat
Lead optimization of purine based orally bioavailable Mps1 (TTK) inhibitors
Keywords: بهینه سازی سرب; Mps1 kinase; TTK kinase; Lead optimization; Cancer; Kinase selectivity;
Identification of 2-(4-pyridyl)thienopyridinones as GSK-3β inhibitors
Keywords: بهینه سازی سرب; GSK-3 inhibitors; Glycogen synthase kinase-3 (GSK-3); Lead optimization
Triazoles as γ-secretase modulators
Keywords: بهینه سازی سرب; Alzheimer; Secretase; GSM; Abeta lowering; Lead optimization
Investigation of the pyrazinones as PDE5 inhibitors: Evaluation of regioisomeric projections into the solvent region
Keywords: بهینه سازی سرب; PDE5 inhibitors; Pyrazinones; Lead optimization; Ligand efficiency; Lipophilic efficiency
Optimization of a novel class of benzimidazole-based farnesoid X receptor (FXR) agonists to improve physicochemical and ADME properties
Keywords: بهینه سازی سرب; Farnesoid X receptor agonist; FXR; Nuclear receptor; Lead optimization; ADME; X-ray structure
Design, synthesis, and evaluation of indole compounds as novel inhibitors targeting Gp41
Keywords: بهینه سازی سرب; HIV; gp41; Small molecule inhibitor; Lead optimization; Indole rings
Structural study of phenyl boronic acid derivatives as AmpC β-lactamase inhibitors
Keywords: بهینه سازی سرب; Drug design; Lead optimization; Organic synthesis; X-ray crystallography; Enzymology;
A modified fast (4 day) 96-well plate Caco-2 permeability assay
Keywords: بهینه سازی سرب; 96-Well Caco-2 permeability assay; Lead optimization; Drug discovery
Investigation of aminopyridiopyrazinones as PDE5 inhibitors: Evaluation of modifications to the central ring system
Keywords: بهینه سازی سرب; PDE5; Pi-pi interaction; Aminopyrazinone; Lead optimization;
Tetrahydroquinoline derivatives as CRTH2 antagonists
Keywords: بهینه سازی سرب; CRTH2; PGD2; Antagonists; GPCR; Allergic diseases; Tetrahydroquinoline; SAR; Lead optimization;
Lead optimization and anti-plant pathogenic fungi activities of daphneolone analogues from Stellera chamaejasme L.
Keywords: بهینه سازی سرب; Lead optimization; Daphneolone; Anti-plant pathogenic fungi activities; Stellera chamaejasme L.
Pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione derivatives: Their cytoprotection effect from rotenone toxicity and preliminary DMPK properties
Keywords: بهینه سازی سرب; Parkinson’s disease (PD); Small molecule chaperone amplifiers; Rotenone stress; Neurodegenerative diseases; Cytoprotection; Pyrimidotriazinedione derivatives; Lead optimization
The influences of the structure and activity of biologically active compounds on the assessment of inventive step
Keywords: بهینه سازی سرب; Inventive step; Problem–solution-approach (PSA); Common general knowledge; Active compounds; Structure–activity-relationships; Lead optimization; Pharmacophore; Analogisation; Isosterism; Prodrugs; Precursor; Metabolism; Technical Boards of Appeal; EPO; X
2,4-Diaminopyrimidines as histamine H4 receptor ligands—Scaffold optimization and pharmacological characterization
Keywords: بهینه سازی سرب; Histamine; H4; GPCR; Topliss scheme; Lead optimization
Synthesis, optimization and structure–activity relationships of 3,5-disubstituted isoxazolines as new anti-tuberculosis agents
Keywords: بهینه سازی سرب; Anti-tuberculosis agents; Antibacterial; Nitrofurans; Isoxazolines; Lead optimization
Strategies for developing protein tyrosine phosphatase inhibitors
Keywords: بهینه سازی سرب; Protein tyrosine phosphatases; PTPs; Small molecule PTP inhibitors; Inhibitor development; HTS; Virtual screening; Docking; Homology modeling; SAR; Lead optimization
Validation of a rat behavioral avoidance model from a drug delivery perspective
Keywords: بهینه سازی سرب; CS; candidate selection; IC50; concentration causing a 50% decrease in licking frequency; LO; lead optimization; SOA; sucrose octaacetate; Sumatriptan; Fluoxetine; Ergotamine; Bitter taste; Rat model; Migraine therapy;
FT-ICR mass spectrometry in the drug discovery process
Keywords: بهینه سازی سرب; Drug Discovery; Pharmaceutical Science; Techniques & Methods; Target validation; Proteomics; Noncovalent complexes; Lead optimization; Natural products;
Development of a large-scale chemogenomics database to improve drug candidate selection and to understand mechanisms of chemical toxicity and action
Keywords: بهینه سازی سرب; Gene expression; Microarray; Contextual database; Chemogenomics; Drug discovery; Toxicogenomics; Lead optimization; Carmustine; Bile duct hyperplasia;