Keywords: رابطه ساختاری و فعالیت کمی; Food packaging; Risk assessment; Toxicology; Exposure; Analytical methods; CFR; Code of Federal Regulations; DIPN; di-isopropyl naphthalene; EFSA; European Food Safety Authority; FACET; Flavorings, Additives, Contact Materials Exposure Task; FCMA; food co
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Keywords: رابطه ساختاری و فعالیت کمی; AICA; 5-aminoimidazole-4-carboxamide; AICARFTase; 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase; CA; carbonic anhydrase; CBE; CI-HCO3â exchanger; CHO; Chinese hamster ovary; FR; folate receptor; GARFTase; β-glycinamide ribonucleotide
Keywords: رابطه ساختاری و فعالیت کمی; WL; Weight loss; GM; Gravimetric; GSM; Gasometric; TM; Thermometric; HE; Hydrogen evolution; EIS; Electrochemical impedance spectroscope; PDP; Potentiodynamic polarization; LPR; Linear polarization resistance; LP; Linear polarization; CV; Cyclic voltammet
Keywords: رابطه ساختاری و فعالیت کمی; mAb; Monoclonal antibody; MOE; Molecular Operating Environment; MDS; Multi-dimensional scaling; QSAR; Quantitative structure-activity relationship; DSC; Differential scanning calorimetry; DSF; Differential scanning fluorimetry; DMSO; Dimethyl sulfoxide;
Keywords: رابطه ساختاری و فعالیت کمی; Biological active compounds; Naproxen derivatives; Quantitative structure-activity relationship; Electro-optical properties; Antiproliferative activity;
Keywords: رابطه ساختاری و فعالیت کمی; ENPs; Engineered Nanoparticles; TiO2; titanium dioxide; Au; gold; CuO; copper oxide; ZnO; zinc oxide; MNM; manufactured nanomaterials; GHS; globally harmonized system; 3Rs; three Rs principles; QSAR; quantitative structure-activity relationship; DLS; dy
Keywords: رابطه ساختاری و فعالیت کمی; MMP-9; matrix metalloproteinase-9; TCM; traditional Chinese medicine; MD; molecular dynamics; QSAR; quantitative structure-activity relationship; LINCS; linear constraint solver; NVT; constant temperature dynamics; NPT; constant pressure and temperature
Keywords: رابطه ساختاری و فعالیت کمی; ToxCast; Food additive; Food contact substance; Pesticide; High-throughput screening; CASRN; chemical abstract services registration number; EAFUS; Everything Added to Food in the US; EPA; US Environmental Protection Agency; ER; estrogen receptor; FDA; US
Keywords: رابطه ساختاری و فعالیت کمی; QSAR; Quantitative Structure-Activity Relationship; LD50; lethal dose 50; ANN; artificial neural networks; BFGS; Quasi-Newton back propagation algorithm; RMS; root mean square error; REACH; Registration, Evaluation, Authorization and Restriction of Ch
Keywords: رابطه ساختاری و فعالیت کمی; Triclosan; Personal care products; Electrochemistry; Capillary zone electrophoresis; Molecularly imprinted polymers; Chromatography-mass spectrometry; Spectrophotometry; Chemiluminescence; APTES; 3-Aminopropyltriethoxysilane; AQA; Analytical Quality Assur
Keywords: رابطه ساختاری و فعالیت کمی; ADME-Tox; Absorption, distribution, metabolism, excretion, and toxicity; HOBA; Human oral bioavailability; HIA; Human intestinal absorption; QSAR; Quantitative structure-activity relationship; MLR; Multiple linear regressions; GA; Genetic algorithm; L
Keywords: رابطه ساختاری و فعالیت کمی; Organic pollutants; Cattle biotransfer model; Exposure assessment tools; Model intercomparison; Quantitative structure-activity relationship;
Keywords: رابطه ساختاری و فعالیت کمی; BCOP; Bovine Cornea Opacity Permeability (test/assay); CAMVA; Chorioallantoic membrane vascular assay; CEET; Chicken enucleated eye test; CK; Cytokeratin; CM; Cytosensor Microphysiometer (test); CPSC; Consumer Product Safety Commission; CTPA; Cosmetic, To
Keywords: رابطه ساختاری و فعالیت کمی; Multimodal chromatography; Hydrophobic interaction; Protein surface properties; Quantitative structure-activity relationship;
Keywords: رابطه ساختاری و فعالیت کمی; Ac; Aplysia californica; CH-IMI; nitromethylene analogue of imidacloprid; IMI; imidacloprid; LBD; ligand-binding domain; Ls; Lymnaea stagnalis; nAChR; nicotinic acetylcholine receptor; NIA; propargyl propyl phenylphosphonate (Niagara 16388); QSAR; quantit
Keywords: رابطه ساختاری و فعالیت کمی; Hydroxyl radical; Reaction rate constants; Quantitative structure-activity relationship; Temperature dependence; Multiple linear regression (MLR);
Keywords: رابطه ساختاری و فعالیت کمی; Non-genotoxic hepatocarcinogenicity; Decision tree; Chemical-chemical interaction; Chemical-protein interaction; Quantitative structure-activity relationship; Toxicogenomics;
Keywords: رابطه ساختاری و فعالیت کمی; AChE; acetylcholinesterase; AClogP; log P estimation according to the ALOGPS 2.1. software (different computational approaches); ALOGP; log P estimation according to the Ghose-Crippen algorithm; ALOGPs; log P estimation according to the ALOGPS 2.1. s
Keywords: رابطه ساختاری و فعالیت کمی; a; aerobic stabilization; 6ACM; 6-acetylmorphine; ADI; acceptable daily intake; AF; assessment factor; ALP; alprazolam; AM; amphetamine; ATS; amphetamine-type stimulant; BAS; biologic-activated sludge; BB; bacterial bed; BE; benzoylecgonine; bf; belt-filt
Keywords: رابطه ساختاری و فعالیت کمی; RIFM; Research Institute for Fragrance Materials; SAM; skin absorption model; QSAR; Quantitative Structure-Activity Relationship; EC; European Commission; EFSA; European Food Safety Authority; EDETOX; Evaluations and Predictions of Dermal Absorption of
Keywords: رابطه ساختاری و فعالیت کمی; AChE; acetylcholinesterase; OP; organophosphorus; QSAR; quantitative structure-activity relationship; VR; O-isobutyl methylphosphonofluoridate; Acetylcholinesterase; Oxime; Reactivation; Organophosphorus; Structure-activity;
Keywords: رابطه ساختاری و فعالیت کمی; Ozone; Reaction rate constant; Quantitative structure-activity relationship; Temperature dependence; Partial least-squares (PLSs);
Keywords: رابطه ساختاری و فعالیت کمی; Aggrecanase-2; Inhibitor; Molecular design; Quantitative structure-activity relationship; Molecular docking;
Keywords: رابطه ساختاری و فعالیت کمی; ADME; absorption, distribution, metabolism and excretion; ADMET; absorption, distribution, metabolism, excretion and toxicity; FDA; USA Food and Drug Administration; GWAS; genome-wide association study; mTOR; mammalian target of rapamycin; NME; new molecu
FilTer BaSe: A web accessible chemical database for small compound libraries
Keywords: رابطه ساختاری و فعالیت کمی; ADMET; absorption distribution metabolism excretion and toxicity; MW; molecular weight; tPSA; topological polar surface area; PAINS; pan assay interference compounds; QASR; quantitative structure-activity relationship; Compound libraries; FilTer BaSe; V
Quantitative structure-activity relationship for the oxidation of aromatic organic contaminants in water by TAML/H2O2
Keywords: رابطه ساختاری و فعالیت کمی; Quantitative structure-activity relationship; TAML; Oxidation; Aromatic organic contaminants;
A new kernel function of support vector regression combined with probability distribution and its application in chemometrics and the QSAR modeling
Keywords: رابطه ساختاری و فعالیت کمی; Probability; Kernel function; Support vector regression; Quantitative structure-activity relationship;
Quantitative structure-activity relationship for the apparent rate constants of aromatic contaminants oxidized by ferrate (VI)
Keywords: رابطه ساختاری و فعالیت کمی; Ferrate (VI); Aromatic contaminants; Second-order rate constants; Quantitative structure-activity relationship;
Pterin-7-carboxamides as a new class of aldose reductase inhibitors
Keywords: رابطه ساختاری و فعالیت کمی; Aldose reductase inhibitors; Pterin-7-carboxamide; Docking study; Quantitative structure-activity relationship; CGDYFAVFPXPHPZ-UHFFFAOYSA-M;
A quantitative structure-activity relationship study on HIV-1 integrase inhibitors using genetic algorithm, artificial neural networks and different statistical methods
Keywords: رابطه ساختاری و فعالیت کمی; Quantitative structure-activity relationship; Tricyclic phthalimide; Genetic algorithm; Artificial neural network;
A DFT-based toxicity QSAR study of aromatic hydrocarbons to Vibrio fischeri: Consideration of aqueous freely dissolved concentration
Keywords: رابطه ساختاری و فعالیت کمی; Oil; Aromatic hydrocarbons; Quantitative structure-activity relationship; Density functional theory; Baseline toxicity;
QSARs for estimating intrinsic hepatic clearance of organic chemicals in humans
Keywords: رابطه ساختاری و فعالیت کمی; Quantitative structure-activity relationship; Biotransformation; Clearance (CLINT); Hepatocytes; Microsomes;
Structure-guided unravelling: Phenolic hydroxyls contribute to reduction of acrylamide using multiplex quantitative structure-activity relationship modelling
Keywords: رابطه ساختاری و فعالیت کمی; Phenolic hydroxyls; Flavonoids; Acrylamide; Reduction; Quantitative structure-activity relationship;
Are some “safer alternatives” hazardous as PBTs? The case study of new flame retardants
Keywords: رابطه ساختاری و فعالیت کمی; AD; applicability domain; BCF; bioconcentration factor; BDBP-TAZTO; 1.3-bis(2,3-dibromopropyl)-5-allyl-1,3,5-triazine-2,4,6(1H,3H,5H)-trione; BFR; brominated flame retardants; bor AD; borderline applicability domain; BPA-BDPP; bisphenol A tetraphenyl diph
Identification of potential PBT behavior of personal care products by structural approaches
Keywords: رابطه ساختاری و فعالیت کمی; PCP; personal care products; WWTPs; wastewater treatment plants; PBT; persistent, bioaccumulative and toxic; QSAR; quantitative structure-activity relationship; OPBT; occurrent, persistent, bioaccumulative and toxic; PPCPs; pharmaceuticals and personal
Polyester monomers lack ability to bind and activate both androgenic and estrogenic receptors as determined by In Vitro and In Silico methods
Keywords: رابطه ساختاری و فعالیت کمی; A; agonist; ANN; Artificial Neural Network; AR; androgen receptor; CART; Classification and Regression Tree; CASRN; Chemical Abstracts Service Registry Number; CHDA; 1,4-cyclohexanedicarboxylic acid; CHDM; 1,4-cyclohexanedimethanol; DEG; diethylene glycol
Biotransformation in vitro: An essential consideration in the quantitative in vitro-to-in vivo extrapolation (QIVIVE) of toxicity data
Keywords: رابطه ساختاری و فعالیت کمی; PBBK/PBBD models; physiologically based biokinetic/biodynamic models; POD; point-of-departure; QIVIVE; quantitative in-vitro-to-in-vivo extrapolation; QSAR; quantitative structure-activity relationship; QIVIVE; In vitro; Metabolism; Biotransformation; I
Estimation of the chemical-induced eye injury using a weight-of-evidence (WoE) battery of 21 artificial neural network (ANN) c-QSAR models (QSAR-21): Part I: Irritation potential
Keywords: رابطه ساختاری و فعالیت کمی; 3Rs; refinement, reduction and replacement; AD; applicability domain; ADME; absorption, distribution, metabolism, and excretion; ANN; artificial neural network; ANNE; artificial neural network ensemble; Architecture; particular combination of neurons and
Ligand binding studies, preliminary structure-activity relationship and detailed mechanistic characterization of 1-phenyl-6,6-dimethyl-1,3,5-triazine-2,4-diamine derivatives as inhibitors of Escherichia coli dihydrofolate reductase
Keywords: رابطه ساختاری و فعالیت کمی; Mechanistic characterization; Inhibition kinetics; Escherichia coli dihydrofolate reductase; QSAR; Drug discovery; 2,4-Diamino-1,3,5-triazine; 2,4-Diamino 1,2,4-triazine; EcDHFR; Escherichia coli dihydrofolate reductase; NADPH; nicotinamide adenine dinucl
Hepatoprotection of sesquiterpenoids: A quantitative structure-activity relationship (QSAR) approach
Keywords: رابطه ساختاری و فعالیت کمی; Hepatoprotection; Lipid peroxidation; Quantitative structure-activity relationship; Rat hepatocytes; Sesquiterpenoids; TBARS;
Computational identification of a phospholipidosis toxicophore using 13C and 15N NMR-distance based fingerprints
Keywords: رابطه ساختاری و فعالیت کمی; 3D-SDAR; three-dimensional spectral data-activity relationship; AM1; Austin model 1; CAD; cationic amphiphilic drug; FDA; food and drug administration; PLD; phospholipidosis; PLS-DA; partial least squares-discriminant analysis; PLWG; phospholipidosis
Quantitative structure-toxicity relationship (QSTR) studies on the organophosphate insecticides
Keywords: رابطه ساختاری و فعالیت کمی; QSTR; quantitative structure-toxicity relationship; LD50; lethal dose; QSAR; quantitative structure-activity relationship; HOMO; highest occupied molecular orbital; LUMO; lowest unoccupied molecular orbital; AM1; Austin model 1; PRESS; predicted resid
hERG blocking potential of acids and zwitterions characterized by three thresholds for acidity, size and reactivity
Keywords: رابطه ساختاری و فعالیت کمی; AZA; acids and zwitterionic ampholytes; DE; donor (electrophilic) superdelocalizability (a.u./eV); DEMaxN; the maximum of DE for all nitrogen atoms in a conformer (a.u./eV); DiamEff; conformer effective cross-sectional diameter, (Ã
); hERG; human ether-a-
Effect of glycerol and its analogs on polyhydroxyalkanoate biosynthesis by recombinant Ralstonia eutropha: A quantitative structure-activity relationship study of chain transfer agents
Keywords: رابطه ساختاری و فعالیت کمی; Polyhydroxyalkanoate; Molecular weight; Chain transfer agent; Quantitative structure-activity relationship; Glycerol;
Novel BACE1 inhibitors with a non-acidic heterocycle at the P1â² position
Keywords: رابطه ساختاری و فعالیت کمی; Non-acidic inhibitor; β-Secretase; Alzheimer's disease; Quantitative structure-activity relationship; Hydroxymethylcarbonyl isostere;
Hanging drop: An in vitro air toxic exposure model using human lung cells in 2D and 3D structures
Keywords: رابطه ساختاری و فعالیت کمی; HD; hanging drop; VOC; volatile organic compound; EC50; effect concentration causing 50% of maximum effect; ECM; extracellular matrix; VOA vials; volatile organic analysis vials; SOM; supplementary online materials; IEC; internal effect concentration; QSA
Prooxidant activities of quercetin, p-courmaric acid and their derivatives analysed by quantitative structure-activity relationship
Keywords: رابطه ساختاری و فعالیت کمی; Quercetin derivative; Courmaric acid derivative; Quantitative structure-activity relationship; Prooxidant activity;
New description of protein-ligand interactions using a spherical self-organizing map
Keywords: رابطه ساختاری و فعالیت کمی; Protein-ligand interactions; Spherical self-organizing map; Molecular electrostatic potential; Caspase-3 inhibitors; Quantitative structure-activity relationship;
Quantitative structure-activity relationship (QSAR) study of toxicity of quaternary ammonium compounds on Chlorella pyrenoidosa and Scenedesmus quadricauda
Keywords: رابطه ساختاری و فعالیت کمی; Quaternary ammonium compounds; Quantitative structure-activity relationship; Multiple linear regression; Chlorella Pyrenoidosa; Scenedesmus Quadricauda; Toxicity;
Chemoinformatics: A view of the field and current trends in method development
Keywords: رابطه ساختاری و فعالیت کمی; MCS; maximum common subgraph; MMP; matched molecular pair; QSAR; quantitative structure-activity relationship; ROC; receiver operating characteristic; SMILES; simplified molecular input line entry specification; SVM; support vector machine; Chemoinforma