Keywords: رابطه ساختاری و فعالیت کمی; AOPs; advanced oxidation processes; Chv; chronic toxicity values; ECOSAR; Ecological Structure Activity Relationship; 2,4-DNP; 2,4-dinitrophenol; 2,6-DNP; 2,6-dinitrophenol; EPA; Environmental Protection Agency; ESI; electrospray ionization; HLB; hydrophi
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Keywords: رابطه ساختاری و فعالیت کمی; Quantitative structure-activity relationship; Virtual screening; In silico toxicology; New herbicides; Quinolines; Naphthalenes;
Keywords: رابطه ساختاری و فعالیت کمی; CIGAA; consortium for the investigation of genotoxicity of aromatic amines; GLP; good laboratory practice; KNIME; the Konstanz Information Miner; pAAs; primary aromatic amines; (Q)SAR; quantitative structure-activity relationship; SMARTS; SMiles ARbitrary
Keywords: رابطه ساختاری و فعالیت کمی; Toxicity; Ionic liquids; Quantitative structure-activity relationship; Extreme learning machine; Quantum chemistry descriptors;
Keywords: رابطه ساختاری و فعالیت کمی; Immobilized artificial membrane; Time-of-flight mass spectrometry; Blood-brain barrier; Quantitative structure-activity relationship; Liquid chromatography; High-throughput; AA; ammonium acetate; APC; Amemiya predictive criterion; BBB; blood-brain barrier
Keywords: رابطه ساختاری و فعالیت کمی; Acute inhalation toxicity; In vitro; In silico; Ex vivo; Quantitative structure-activity relationships (QSAR); Adverse outcome pathway; Aggregate exposure pathway; Dosimetry; Integrated approach to testing and assessment (IATA); Risk assessment; ADME; abs
Keywords: رابطه ساختاری و فعالیت کمی; 2-OH-E+; 2-hydroxyethidium; â¢NO; nitric oxide radical; â¢NO2; nitrogen dioxide radical; 1O2; singlet oxygen; 3O2; triplet oxygen; Al; aluminium; Ala; alanine; APX; ascorbate peroxidase; ASC; ascorbate; CAT; catalase; Ca2+; calcium; Cd; cadmium; CFP; cy
Keywords: رابطه ساختاری و فعالیت کمی; Bmax; maximum binding capacity; CNV; choroidal neovascularization; DCT; dopachrome tautomerase; DHI; 5,6-dihydroxyindole; DHICA; 5,6-dihydroxyindole-2-carboxylic acid; DOPA; dihydroxyphenylalanine; HPLC; high performance liquid chromatography; IQ; 5,6-ind
Keywords: رابطه ساختاری و فعالیت کمی; ADME; absorption, distribution, metabolism and excretion; AFND; allele frequency net database; ALT; alanine aminotransferase; AOP; adverse outcome pathway; AOP-KB; AOP knowledge base; AST; aspartate aminotransferase; BSEP; bile salt export protein; CAR; c
Keywords: رابطه ساختاری و فعالیت کمی; Risk prioritization; FCM; Structure assessment; Semi-quantification; Exposure assessment; Hazard assessment; ADI; applicability domain index; CMR; carcinogenicity, mutagenicity, reproductive toxicity; EDA; effect directed analysis; FCM; food contact mater
Keywords: رابطه ساختاری و فعالیت کمی; Triazine herbicides; Antibody; Molecular modeling; Quantitative structure-activity relationship; Broad-specificity immunoassay;
Keywords: رابطه ساختاری و فعالیت کمی; Big Data; Translational Bioinformatics; Drug Repurposing; Precision Medicine; HCC; hepatocellular carcinoma; IBD; inflammatory bowel disease; QSAR; quantitative structure-activity relationship;
Keywords: رابطه ساختاری و فعالیت کمی; Human exposure assessment; Dermal permeation; Quantitative structure-activity relationship; Skin permeability coefficient; Database;
Keywords: رابطه ساختاری و فعالیت کمی; Nano-antimicrobials; Nano-antimicrobial composites; Antimicrobial resistance; Nanoparticle synthesis; Nanotoxicology; AAS; Atomic absorption spectroscopy; AFM; Atomic force microscopy; ATR-FTIR; Attenuated total reflectance - Fourier transform infrared
Keywords: رابطه ساختاری و فعالیت کمی; BMC; Biopartitioning micellar chromatography; CCC; Counter-current chromatography; CHI; Chromatographic hydrophobicity index; D; Distribution coefficient; DP-RTC; Dual-point retention time correction; HBC; Hydrogen-bond count; IAM; Immobilized artificial
Keywords: رابطه ساختاری و فعالیت کمی; AAF; analgesics and anti-inflammatory; ABI; antibiotic; AF; assessment factor; AEMPS; Spanish Agency for Medicines and Medical Devices; API; active pharmaceutical ingredient; BBL; β-Blocker; CAS; chemical abstracts service; DDD; defined daily dose; DIU;
Experimental and QSAR study on the surface activities of alkyl imidazoline surfactants
Keywords: رابطه ساختاری و فعالیت کمی; Imidazoline; Critical micelle concentration; Genetic function approximation; Quantitative structure-activity relationship;
Toxicity of contaminants of emerging concern to Dugesia japonica: QSTR modeling and toxicity relationship with Daphnia magna
Keywords: رابطه ساختاری و فعالیت کمی; AD; applicability domain; CEC; contaminants of emerging concern; CEFIC; European Chemical Industry Council; EDCs; endocrine disrupting chemicals; GA; genetic algorithm; HPV; high production volume according to OECD; ICE; interspecies correlation estimatio
Formation of chlorinated haloacetic acids by chlorination of low molecular weight compounds listed on pollutant release and transfer registers (PRTRs)
Keywords: رابطه ساختاری و فعالیت کمی; DBP; disinfection byproduct; THMs; trihalomethanes; HAAs; haloacetic acids; HAAFP; HAA formation potential; MCAA; monochloroacetic acid; DCAA; dichloroacetic acid; TCAA; trichloroacetic acid; NOM; natural organic matter; PRTRs; pollutant release and trans
Design, synthesis and QSAR study of novel isatin analogues inspired Michael acceptor as potential anticancer compounds
Keywords: رابطه ساختاری و فعالیت کمی; Chemotherapeutics; Association principle; Quantitative structure-activity relationship; Anticancer;
The anesthetic action of some polyhalogenated ethers-Monte Carlo method based QSAR study
Keywords: رابطه ساختاری و فعالیت کمی; General anesthetics; Polyhalogenated ethers; Quantitative structure-activity relationship; Monte carlo; SMILES;
A comprehensive review on xanthone derivatives as α-glucosidase inhibitors
Keywords: رابطه ساختاری و فعالیت کمی; Diabetes; α-Glucosidase; Inhibition; QSAR; Xanthone; Abs; absorbance; Ac; acetyl; Bn; benzyl; Bu; butyl; CoMFA; Comparative Molecular Field Analysis; CoMSIA; Comparative Molecular Similarity Indices Analysis; Et; ethyl; geranyl; -CH2CH=C(Me)-(CH2)2-CH=C(
Initial hazard assessment of 4-benzylphenol, a structural analog of bisphenol F: Genotoxicity tests in vitro and a 28-day repeated-dose toxicity study in rats
Keywords: رابطه ساختاری و فعالیت کمی; CAS no. 101-53-1; 4-Benzylphenol; Genotoxicity; Repeated-dose toxicity; Rat; Gavage; NOAEL; D-value; Hazard class; Screening risk assessment; CHL; Chinese hamster lung fibroblastic cell; CSCL; The Japanese Chemical Substances Control Law; JECDB; Japan Exi
Dataset of 2-(2-(4-aryloxybenzylidene) hydrazinyl) benzothiazole derivatives for GQSAR of antitubercular agents
Keywords: رابطه ساختاری و فعالیت کمی; Antitubercular; Quantitative structure-activity relationship; GQSAR; Benzothiazole;
Analysis of positions and substituents on genotoxicity of fluoroquinolones with quantitative structure-activity relationship and 3D Pharmacophore model
Keywords: رابطه ساختاری و فعالیت کمی; Fluoroquinolones; Genotoxicity; Quantitative structure-activity relationship; Full factorial experimental design; Pharmacophore model;
Comprehensive comparison of twenty structural characterization scales applied as QSAM of antimicrobial dodecapeptides derived from Bac2A against P. aeruginosa
Keywords: رابطه ساختاری و فعالیت کمی; QSAM; Quantitative sequence-activity modeling; QSAR; Quantitative structure-activity relationship; AMPs; Antimicrobial peptides; GA; Genetic algorithm; PLS; Partial least squares; PCA; Principal component analysis; FASGAI; Factor analysis scale of general
Toxicity of Quaternary Ammonium Compounds (QACs) as single compounds and mixtures to aquatic non-target microorganisms: Experimental data and predictive models
Keywords: رابطه ساختاری و فعالیت کمی; ATMAC-16; hexadecyl trimethyl ammonium chloride; BAC-12; benzyl dimethyl dodecyl ammonium chloride; CA; Concentration Addition; C10TAB; decyl trimethyl ammonium bromide; C14TAB; tetradecyl trimethyl ammonium bromide; DADMAC-10; didecyl dimethyl ammonium c
Exploring the binding mechanism of Heteroaryldihydropyrimidines and Hepatitis B Virus capsid combined 3D-QSAR and molecular dynamics
Keywords: رابطه ساختاری و فعالیت کمی; Heteroaryldihydropyrimidines (HAPs); HBV capsid protein; Quantitative structure-activity relationship; Molecular dynamics; Binding free energy;
Identification of natural allosteric inhibitor for Akt1 protein through computational approaches and in vitro evaluation
Keywords: رابطه ساختاری و فعالیت کمی; PKB; protein kinase B; CPH; common pharmacophore hypothesis; RMSE; root mean-square error; PLS; partial least-squares; QSAR; quantitative structure-activity relationship; TCM; traditional Chinese medicine; HTVS; high-throughput virtual screening; SP; stan
Evaluation and structure-activity relationship analysis of a new series of 4-imino-5H-pyrazolo[3,4-d]pyrimidin-5-amines as potential antibacterial agents
Keywords: رابطه ساختاری و فعالیت کمی; Pyrazolo[3,4-d]pyrimidine; Hydrazide; New efficient synthesis; Antibacterial activity; Computational study; Quantitative structure-activity relationship;
Application of group-based QSAR on 2-thioxo-4-thiazolidinone for development of potent anti-diabetic compounds
Keywords: رابطه ساختاری و فعالیت کمی; Antidiabetic; Quantitative structure-activity relationship; GQSAR; PPAR gamma; Competitive inhibitors; Volume;
Synthesis, biological evaluation, QSAR and molecular dynamics simulation studies of potential fibroblast growth factor receptor 1 inhibitors for the treatment of gastric cancer
Keywords: رابطه ساختاری و فعالیت کمی; Design; Fibroblast growth factor receptor 1; Gastric cancer; Quantitative structure-activity relationship; HWOWCMIMHRYMNG-UQNWOCKMSA-N; XKYOMXWUIOHDHG-VDQVFBMKSA-N; FIOFGMRSFBZSBG-HOFJZWJUSA-N; GGLJCADIXKNJJO-GJHDBBOXSA-N; XDZGXSDTXMOANR-YFVJMOTDSA-N; HRQ
Comparison and validation of an in vitro skin sensitization strategy using a data set of 33 chemical references
Keywords: رابطه ساختاری و فعالیت کمی; Ac; Acylating agents; ACD; Allergic Contact Dermatitis; AOP; Adverse Outcome Pathway; ARE; Antioxidant Response Element; DC; dendritic cell; DMSO; dimethyl sulfoxide; DNCB; dinitrochlorobenzene; DPRA; Direct Peptide Reactivity Assay; ECVAM; European Centr
Prediction of pharmacokinetic and toxicological parameters of a 4-phenylcoumarin isolated from geopropolis: In silico and in vitro approaches
Keywords: رابطه ساختاری و فعالیت کمی; ADME/Tox; absorption, distribution, metabolism, excretion and toxicity; CNM; cinnamoyloxy-mammeisin; HPLC; high performance liquid chromatography; HREIMS; high-resolution electron-spray ionization mass spectrometry; MeOH; methanol; NMR; nuclear magnetic r
Determination of the gas-to-liquid partitioning coefficients using a new dynamic absorption method (DynAb method)
Keywords: رابطه ساختاری و فعالیت کمی; 2-MP; 2-methylpropanal; 3-MB; 3-methylbutanal; A; Area; AS; Ammonium sulphate; b; Asymmetric factor; Cair,eq, Cwater,eq; Concentration in the air phase or water phase at equilibrium; Ct, C0; Concentration in the gas phase at time t or time zero; CIN, COUT
Affinities of organophosphate flame retardants to tumor suppressor gene p53: An integrated in vitro and in silico study
Keywords: رابطه ساختاری و فعالیت کمی; OPFRs; organophosphate flame retardants; TCEP; Tris(2-chloroethyl)phosphate; TCPP; Tris(2-chloroisopropyl)phosphate; TPrP; Tris(2-chloroisopropyl)phosphate; DnBP; di-n-butylphosphate; TEHP; Tris(2-ethylhexyl)phosphate; TPhP; triphenylphosphate; TEP; triet
Synergistic effects of perfluoroalkyl acids mixtures with J-shaped concentration-responses on viability of a human liver cell line
Keywords: رابطه ساختاری و فعالیت کمی; Perfluorinated compounds; Non-monotonic concentration-response; Joint effect; Synergism; Quantitative structure-activity relationship;
The GARD assay for assessment of chemical skin sensitizers
Keywords: رابطه ساختاری و فعالیت کمی; ACD; allergic contact dermatitis; AHR; aryl hydrocarbon receptor; DC; dendritic cell; DMSO; dimethyl sulfoxide; IFN; interferon; LC; langerhans cell; LLNA; local lymph node assay; LMW; low molecular weight; NRF2; nuclear factor-erythroid 2-related factor
Survey on methodologies in the risk assessment of chemical exposures in emergency response situations in Europe
Keywords: رابطه ساختاری و فعالیت کمی; 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;
Putting the parts together: Combining in vitro methods to test for skin sensitizing potentials
Keywords: رابطه ساختاری و فعالیت کمی; ARE; antioxidant response element; AUC; area under the curve; C.C; control cells; CV75; concentration reducing viability to 75%; DC; dendritic cells; DMSO; dimethyl sulfoxide; DNCB; 1-chloro-2,4-dinitrobenzene; DPRA; Direct Peptide Reactivity Assay; ECHA;
In-silico Comparative Study and Quantitative Structure-activity Relationship Analysis of Some Structural Physiochemical Descriptors of Elvitegravir Analogs
Keywords: رابطه ساختاری و فعالیت کمی; Integrase inhibitor; multiple régression analysis; physiochemical descriptor; quantitative structure-activity relationship; structural descriptor;
Toxicity of 58 substituted anilines and phenols to algae Pseudokirchneriella subcapitata and bacteria Vibrio fischeri: Comparison with published data and QSARs
Keywords: رابطه ساختاری و فعالیت کمی; REACH; Quantitative structure-activity relationship; Industrial chemicals; Hazard classification; Mode of action; Polar narcosis
Environmental toxicology and risk assessment of pharmaceuticals from hospital wastewater
Keywords: رابطه ساختاری و فعالیت کمی; Pharmaceuticals; Quantitative structure-activity relationship; Predicted no-effect concentration; Risk quotient; Elimination; Source separation; Wastewater; Hospital
The biological and toxicological activity of gases and vapors
Keywords: رابطه ساختاری و فعالیت کمی; Volatile compound; Quantitative structure-activity relationship; Linear free energy relationship; Nasal pungency threshold; Eye irritation thresholds; Odor detection threshold; Upper respiratory tract irritation in miceVC, volatile compound; QSAR, quantit
Quantitative structure-activity relationships studies of CCR5 inhibitors and toxicity of aromatic compounds using gene expression programming
Keywords: رابطه ساختاری و فعالیت کمی; Quantitative structure-activity relationship; Gene expression programming; CCR5 inhibitor; Aromatic compounds
Emerging New Technologies in Pharamcogenomics: Rapid SNP detection, molecular dynamic simulation, and QSAR analysis methods to validate clinically important genetic variants of human ABC Transporter ABCB1 (P-gp/MDR1)
Keywords: رابطه ساختاری و فعالیت کمی; ABCB1 (P-glycoprotein); ABC transporter; Single nucleotide polymorphisms (SNP); pharmacogenomics; QSAR analysis; personalized medicine; ABC; ATP-binding cassette; BBB; blood brain barrier; MD simulation; molecular dynamic simulation; MDR; multidrug resist
Application of data mining to quantitative structure-activity relationship using rough set theory
Keywords: رابطه ساختاری و فعالیت کمی; Rough set theory; Data mining; Quantitative structure-activity relationship; DHFR inhibitors
Theoretical evaluation of flavonoids as multipotent agents to combat Alzheimer's disease
Keywords: رابطه ساختاری و فعالیت کمی; Alzheimer's disease; Flavonoids; Inhibitor; Multipotent agent; Xanthones; Docking; Aβ; amyloid-βpeptide; ACh; acetylcholine; AChE; acetylcholinesterase; AD; Alzheimer's disease; BChE; butyrylcholinesterase; IHB; intramolecular hydrogen bond; MAO; monoam
Cluster analysis and three-dimensional QSAR studies of HIV-1 integrase inhibitors
Keywords: رابطه ساختاری و فعالیت کمی; Human immunodeficiency virus; Integrase; Inhibition; Cluster analysis; Quantitative structure-activity relationship;