Potent inhibitors precise to S1â² loop of MMP-13, a crucial target for osteoarthritis
Keywords: بزرگسال ; MMP-13; Pharmacophore; Docking; QSAR; Zinc database; E-model energies;
مقالات ISI بزرگسال (ترجمه نشده)
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Semisynthesis and quantitative structure-activity relationship (QSAR) study of some cholesterol-based hydrazone derivatives as insecticidal agents
Keywords: بزرگسال ; Cholesterol; Insecticidal activity; Botanical insecticide; Structural modification; QSAR; Mythimna separata (Walker);
Quantitative structure–activity study of fluorides′ toxicity
Keywords: بزرگسال ; DFT; MP2; Toxicity; QSAR; Fluoride
A novel two-step QSAR modeling work flow to predict selectivity and activity of HDAC inhibitors
Keywords: بزرگسال ; HDAC; Two-step; QSAR; GA-kNN; Predict activity
QSAR modeling of iNOS inhibitors based on a novel regression method: Multi-stage adaptive regression
Keywords: بزرگسال ; QSAR; Regression method; iNOS; Multi-stage adaptive regression
QSAR studies of sulfamate and sulfamide inhibitors targeting human carbonic anhydrase isozymes I, II, IX and XII
Keywords: بزرگسال ; QSAR; Human carbonic anhydrase; Sulfamates; Sulfamides; PRECLAV
A structure–activity relationship study of flavonoids as inhibitors of E. coli by membrane interaction effect
Keywords: بزرگسال ; Flavonoids; Antibacterial activity; E. coli; Membrane interaction; Fluorescence polarization; QSAR
Enalos KNIME nodes: Exploring corrosion inhibition of steel in acidic medium
Keywords: بزرگسال ; corrosion inhibition; QSPR; QSAR; KNIME workflow; Enalos KNIME node
Substituent contribution to the genotoxicity of benzophenone-type UV filters
Keywords: بزرگسال ; SOS/umu assay; Genotoxicity; Benzophenone; UV filter; QSAR;
QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells
Keywords: بزرگسال ; Nanoparticle; QSAR; CORAL software; Optimal descriptor
Elicitation of the most important structural properties of ionic liquids affecting ecotoxicity in limnic green algae; a QSAR approach
Keywords: بزرگسال ; QSAR; Ecotoxicity; Ionic liquids
Adaptive configuration of radial basis function network by regression tree allied with hybrid particle swarm optimization algorithm
Keywords: بزرگسال ; QSAR; Radial basis function network; Regression tree; Particle swarm optimization; 1-[(2-Hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) analogues; Flavonoid derivatives
Assessment of quantitative structural property relationships for prediction of pharmaceutical sorption during biological wastewater treatment
Keywords: بزرگسال ; Pharmaceuticals; Sorption; Biological wastewater treatment; QSAR; Activated sludge; Structure activity
Rational design, synthesis and QSAR study of vasorelaxant active 3-pyridinecarbonitriles incorporating 1H-benzimidazol-2-yl function
Keywords: بزرگسال ; 3-Pyridinecarbonitrile; 1H-Benzimidazol; 2-Propen-1-one; Ylidenemalononitrile; Vasodilator; QSAR
Quantitative structure–activity relationship study of influenza virus neuraminidase A/PR/8/34 (H1N1) inhibitors by genetic algorithm feature selection and support vector regression
Keywords: بزرگسال ; QSAR; Neuraminidase inhibitors; Support Vector Machine (SVM); Partial Least Square (PLS); Genetic algorithm (GA)
Quantitative structure activity relationship (QSAR) studies on a series of imidazole derivatives as novel ORL1 receptor antagonists
Keywords: بزرگسال ; QSAR; ORL1 receptor antagonist; Physicochemical property; Regression analysis
Natural sesquiterpene lactones as inhibitors of Myb-dependent gene expression: Structure–activity relationships
Keywords: بزرگسال ; Sesquiterpene lactone; Anticancer; c-Myb; Structure–activity relationship; Pharmacophore; QSAR
Chemometric QSAR modeling and in silico design of carbonic anhydrase inhibition of a coral secretory isoform by sulfonamide
Keywords: بزرگسال ; Carbonic anhydrase; Scleractinian corals; Biomineralisation; Sulfonamide; QSAR; PRECLAV
Novel small molecule inhibitors targeting the “switch region” of bacterial RNAP: Structure-based optimization of a virtual screening hit
Keywords: بزرگسال ; Bacterial RNAP inhibitor; Switch region; Myxopyronin; Ureidothiophene carboxylic acid; QSAR; Antibacterial agent
Synthesis, antileishmanial activity and structure–activity relationship of 1-N-X-phenyl-3-N′-Y-phenyl-benzamidines
Keywords: بزرگسال ; N,N′-Diphenyl-benzamidines; Leishmania amazonensis; Leishmania chagasi; Leishmania braziliensis; QSAR; Hansch model
Ozonation of trimethoprim in aqueous solution: Identification of reaction products and their toxicity
Keywords: بزرگسال ; Ozone; Pharmaceutical; Luminescent bacterium; ESI-Q-TOF-MS; QSAR
Does electron-correlation has any role in the quantitative structure–activity relationships?
Keywords: بزرگسال ; Correlation energy; Density functional theory; Quantum mechanical descriptors; QSAR; Mutagenicity
Survey on methodologies in the risk assessment of chemical exposures in emergency response situations in Europe
Keywords: بزرگسال ; ACUTEX; ACUTe EXposure (an EU project in 2002-2005); AEGL; acute exposure guideline level; AERV; acute exposure reference value; AETL; acute exposure threshold levels; CLP; regulation on classification, labelling and packing of substances and mixtures;
SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT1A receptor ligands using CORAL
Keywords: بزرگسال ; 5-HT1A receptor; QSAR; Arylpiperazines; SMILES; CORAL software
Uninformative variable elimination assisted by Gram–Schmidt Orthogonalization/successive projection algorithm for descriptor selection in QSAR
Keywords: بزرگسال ; QSAR; Ordered variable selection; Gram–Schmidt Orthogonalization; Selwood data; Anti-HIV drugs; Uninformative Variable Elimination
Novel pyrrolopyridinone derivatives as anticancer inhibitors towards Cdc7: QSAR studies based on dockings by solvation score approach
Keywords: بزرگسال ; Cdc7; Pyrrolopyridinone; Solvation; QSAR; Docking; Zou-GB/SA score
Cytotoxic activity assessment, QSAR and docking study of novel bis-carboxamide derivatives of 4-pyrones synthesized by Ugi four-component reaction
Keywords: بزرگسال ; Ugi reaction; 4-Pyrone derivatives; QSAR; Docking; Src tyrosine kinaseLELHAJLPSUSZDJ-UHFFFAOYSA-N; JNQYYKJZNNMTRC-UHFFFAOYSA-N; GUTWJZUTKAWCGG-UHFFFAOYSA-N; BDARYDWRHWUSIM-UHFFFAOYSA-N; ZAVJAAMISZEVET-UHFFFAOYSA-N; RGLLSWIFVPBSGB-UHFFFAOYSA-N; NKAMEMUWKVE
Combining structure- and ligand-based approaches for studies of interactions between different conformations of the hERG K+ channel pore and known ligands
Keywords: بزرگسال ; hERG; Homology building; Molecular docking; QSAR
Predicting skin permeability from complex vehicles
Keywords: بزرگسال ; Chemical mixtures; Formulations; Percutaneous/dermal absorption; Quantitative structure–permeation relationship (QSPR); QSAR; Linear free energy relationships (LFER); Mixture factor; Topical drug delivery enhancers
Synthesis, method optimization, anticancer activity of 2,3,7-trisubstituted Quinazoline derivatives and targeting EGFR-tyrosine kinase by rational approach : 1st Cancer Update
Keywords: بزرگسال ; Synthesis 3-(benzylideneamino)-7-chloro-2-phenyl quinazoline-4(3H)-one; Fusion; QSAR; Rational design; Anticancer activity
2,5,6-Trisubstituted imidazo[2,1-b][1,3,4]thiadiazoles: Search for antihyperlipidemic agents
Keywords: بزرگسال ; Synthesis imidazo[2,1-b][1,3,4]thiadiazole; Hyperlipedimia; QSAR; Atherogenic index
Combining QSAR classification models for predictive modeling of human monoamine oxidase inhibitors
Keywords: بزرگسال ; Monoamine oxidase inhibitor; Selectivity; hMAO-A; hMAO-B; QSAR; Consensus
QSAR modeling of aromatase inhibitory activity of 1-substituted 1,2,3-triazole analogs of letrozole
Keywords: بزرگسال ; Aromatase; Breast cancer; Triazole; Letrozole; QSAR; Structure–activity relationship; Chemical space
Phenylpropiophenone derivatives as potential anticancer agents: Synthesis, biological evaluation and quantitative structure–activity relationship study
Keywords: بزرگسال ; Propafenone derivatives; Chalcones; QSAR; Anticancer agents
First report on exploring structural requirements of alpha and beta thymidine analogs for PfTMPK inhibitory activity using in silico studies
Keywords: بزرگسال ; Malaria; QSAR; PfTMPK; Pharmacophore; Docking
2D, 3D-QSAR and molecular docking of 4(1H)-quinolones analogues with antimalarial activities
Keywords: بزرگسال ; 4(1H)-Quinolones; QSAR; Docking; Malaria; Cytochrome bc1
CORAL: Quantitative models for estimating bioconcentration factor of organic compounds
Keywords: بزرگسال ; Bioconcentration factor; QSAR; OECD principles; CORAL software;
Quantum chemical studies on corrosion inhibition for series of thio compounds on mild steel in hydrochloric acid
Keywords: بزرگسال ; PM3; Acid inhibition; QSAR
Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli
Keywords: بزرگسال ; QSAR; CORAL software; Cytotoxicity to bacterium Escherichia coli; Metal oxide nanoparticle
CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna
Keywords: بزرگسال ; QSAR; SMILES; Molecular graph; CORAL software; Toxicity to Daphnia magna
CORAL: Models of toxicity of binary mixtures
Keywords: بزرگسال ; QSAR; Toxicity; Binary mixture; CORAL software
Evaluation of joint toxicity of nitroaromatic compounds and copper to Photobacterium phosphoreum and QSAR analysis
Keywords: بزرگسال ; Joint toxicity; QSAR; Nitroaromatic compounds; Copper;
YADAMP: yet another database of antimicrobial peptides
Keywords: بزرگسال ; Antimicrobial peptides; Web database; QSAR;
The joint effects of sulfonamides and their potentiator on Photobacterium phosphoreum: Differences between the acute and chronic mixture toxicity mechanisms
Keywords: بزرگسال ; Luc; luciferase; Dhps; dihydrofolate reductase; SA; sulfonamide; TMP; trimethoprim; Dhfr; dihydropteroate synthase; PABA; 4-aminobenzoic acid; TU; toxicity unit; QSARs; Quantitative Structure Activity Relationships; Mixture toxicity; Mechanism; Sulfonamid
CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches
Keywords: بزرگسال ; QSAR; Rate Constants of Hydroxyl Radical Reaction; CORAL software
Isoflavones inhibit the clonogenicity of human colon cancer cells
Keywords: بزرگسال ; Isoflavone; Colon cancer; QSAR; CoMFA; CoMSIA
QSAR and evaluation of molecular electrostatic potential for N-nitrosopiperidinone semicarbazones
Keywords: بزرگسال ; QSAR; Semicarbazones; Thiosemicarbazones; Density functional theory; Antifungal activity;
QSAR models for the removal of organic micropollutants in four different river water matrices
Keywords: بزرگسال ; PPCPs; QSAR; Advanced oxidation process (AOP); Molecular descriptors; Quantum-chemical; Validation
Predictive QSAR modeling of phosphodiesterase 4 inhibitors
Keywords: بزرگسال ; PDE-4 inhibitors; Drug design; QSAR; Artificial neural networks; Random forest
A quantitative structure activity relationship approach to probe the influence of the functionalization on the drug encapsulation of porous metal-organic frameworks
Keywords: بزرگسال ; MOFs; Functionalization; Caffeine; Drug encapsulation; QSAR