Keywords: بزرگسال ; Enoyl-ACP reductase; Plasmodium falciparum; Drug design; QSAR; New inhibitors;
مقالات ISI بزرگسال (ترجمه نشده)
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Keywords: بزرگسال ; Chlorella vulgaris; Algae; Toxicity; Phenols; QSAR;
Keywords: بزرگسال ; Ecotoxicity; QSAR; Organic solvents; Fish LC50; DFT; ECOSAR;
Keywords: بزرگسال ; Cell lines; 3Rs; QSAR; Read-across; Exposure-based waiving; Fish embryo test; Acute toxicity; Chronic toxicity; Endocrine disruption; Bioconcentration;
Keywords: بزرگسال ; 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
Keywords: بزرگسال ; Monte Carlo method; Cardiac toxicity; QSAR; OECD principles; CORAL software
Keywords: بزرگسال ; Ionic liquids; LFER; Toxicity; QSAR; Molecular interactions
Keywords: بزرگسال ; QSAR; Gamma-secretase inhibitor; Monte Carlo method; CORAL software; OECD principles
Keywords: بزرگسال ; Halogenated parabens; Direct photodegradation; QSAR; Mechanism; Estrogenic toxicity;
Keywords: بزرگسال ; Markov Chains; Cell Death; Protein classification; QSAR; Machine Learning;
Multiple quantitative structure-activity relationships (QSARs) analysis for orally active trypanocidal N-myristoyltransferase inhibitors
Keywords: بزرگسال ; QSAR; TbNMT; Pyrazole sulphonamides; Human African trypanosomiasis; TbNMT; Trypanosoma brucei N-myristoyltransferase; HAT; Human African Trypanosomiasis; GA; Genetic algorithm; MLR; Multiple linear Regression; QSAR; Quantitative structure-activity analysi
CORAL: QSAR models for carcinogenicity of organic compounds for male and female rats
Keywords: بزرگسال ; QSAR; OECD principles; Carcinogenicity; Sex difference in risk assessment; Monte Carlo method; CORAL software;
Measurement and prediction of bioconcentration factors of organophosphate flame retardants in common carp (Cyprinus carpio)
Keywords: بزرگسال ; Organophosphate flame retardants; Common carp; Bioconcentration; Tissue distribution; QSAR;
Joint effects of nine antidepressants on Raphidocelis subcapitata and Skeletonema marinoi: A matter of amine functional groups
Keywords: بزرگسال ; Green algae; Diatom; Mixture; Pharmaceutical; QSAR;
Development and evaluation of MTLSER and QSAR models for predicting polyethylene-water partition coefficients
Keywords: بزرگسال ; Hydrophobic organic compounds (HOCs); Low density polyethylene-water partition coefficient (KPE-w); Modified theoretical linear solvation energy relationship (MTLSER); Quantitative structure activity relationship (QSAR); Applicability domain (AD); HOCs; h
Quantitative structure-activity relationship for estrogenic flavonoids from Psoralea corylifolia
Keywords: بزرگسال ; Flavonoids from Psoralea corylifolia; Estrogenic activity; Fluorescence polarization; Computational modeling; QSAR;
Discovery of molecular mechanism of a clinical herbal formula upregulating serum HDL-c levels in treatment of metabolic syndrome by in vivo and computational studies
Keywords: بزرگسال ; HDL-c; ABCA1; WDD; QSAR; Molecular docking;
Deep neural network in QSAR studies using deep belief network
Keywords: بزرگسال ; Deep belief network; Biological activity prediction; QSAR; Deep neural network; Drug design;
A comparative study on the binary and ternary mixture toxicity of antibiotics towards three bacteria based on QSAR investigation
Keywords: بزرگسال ; Antibiotics; Mixture toxicity; QSAR; Molecular docking;
Design, synthesis and biological evaluation of novel N-nitrophenyl derivatives based on the structure of acetohydroxyacid synthase
Keywords: بزرگسال ; AHAS; Herbicide; QSAR; Synthesis; Inhibitors;
Multiple QSAR models, pharmacophore pattern and molecular docking analysis for anticancer activity of α, β-unsaturated carbonyl-based compounds, oxime and oxime ether analogues
Keywords: بزرگسال ; QSAR; Molecular docking; Anticancer; Carbonyl compounds;
Structure characteristics for intestinal uptake of flavonoids in Caco-2 cells
Keywords: بزرگسال ; CU; cellular uptake of flavonoid without verapamil; CUV; cellular uptake of flavonoid with verapamil; SAR; structure activity relationship; QSAR; quantitative structure absorption relationship; MRP; multidrug resistance-associated protein; P-gp; P-glycopr
Validation and updating of QSAR models for partitioning coefficients of ionic liquids in octanol-water and development of a new LFER model
Keywords: بزرگسال ; Ionic liquids; Prediction; QSAR; Octanol-water partitioning coefficient;
Environmental risk assessment of selected organic chemicals based on TOC test and QSAR estimation models
Keywords: بزرگسال ; QSAR; Risk assessment; Predictive toxicology; TOC; Physicochemical property;
Development of human biotransformation QSARs and application for PBT assessment refinement
Keywords: بزرگسال ; In vivo biotransformation; Biotransformation half-life; QSAR; Hazard assessment; Refined PBT assessment; 1-CoPK; one-compartment pharmacokinetic model; AD; Applicability Domain; ADME; Absorption, Distribution, Metabolism and Elimination; B; Bioaccumulati
Experimental and QSAR studies on adsorptive interaction of anionic nonsteroidal anti-inflammatory drugs with activated charcoal
Keywords: بزرگسال ; Nonsteroidal anti-inflammatory drugs; Activated charcoal; Adsorptive interaction; Anion; QSAR; Prediction;
Toxicity of contaminants of emerging concern to Dugesia japonica: QSTR modeling and toxicity relationship with Daphnia magna
Keywords: بزرگسال ; 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
Exploration of the molecular interactions between angiotensin-I-converting enzyme (ACE) and the inhibitory peptides derived from hazelnut (Corylus heterophylla Fisch.)
Keywords: بزرگسال ; ACE; angiotensin-I converting enzyme; AVKVL; Ala-Val-Lys-Val-Leu; BLAST; Basic Local Alignment Search Tool; BP; blood pressure; BW; body weight; CV; column volumes; DBP; diastolic blood pressure; HOMO; highest occupied molecular orbit; HPLC-MS/MS; high pe
A QSAR-based mechanistic study on the combined toxicity of antibiotics and quorum sensing inhibitors against Escherichia coli
Keywords: بزرگسال ; Combined toxicity; Qsar; Antibiotics; Quorum sensing inhibitors; E. coli;
Hydrophobicity and glutathione peroxidase-like activity of substituted salicyloyl-5-seleninic acids: Re-investigations on aromatic selenium compounds based on their hydrophobicity
Keywords: بزرگسال ; Organoselenium compound; Antioxidant; Glutathione peroxidase-like activity; Partition coefficient; Hydrophobicity; QSAR;
3D QSAR Pharmacophore Based Virtual Screening for Identification of Potential Inhibitors for CDC25B
Keywords: بزرگسال ; CDC25B; cell division cycle 25B; CADD; computer aided drug design; HBA; hydrogen bond acceptors; HBD; hydrogen bond doners; HYP; hydrophobe area; RMSD; root mean squared deviation; RMSF; root mean square fluctuations; CDC25B; Hypogen; QSAR; docking;
A new data representation based on relative measurements and fingerprint patterns for the development of QSAR regression models
Keywords: بزرگسال ; QSAR; Relative distance matrix; Support vector machine; Regression models; Factor VIIa inhibitors; Interleukin-4 inhibitors;
Molecular docking and QSAR analysis of a few Gama amino butyric acid aminotransferase inhibitors
Keywords: بزرگسال ; QSAR; Gamma-aminobutyric acid aminotransferase; Molecular docking; Density Functional Theory; Anticonvulsants; Genetic Function Algorithm;
Predicting hydrolysis kinetics for multiple types of halogenated disinfection byproducts via QSAR models
Keywords: بزرگسال ; DBP; Hydrolysis rate constant; QSAR; MLR; ANN;
Combination of experimental and in silico methods for the assessment of the phototransformation products of the antipsychotic drug/metabolite Mesoridazine
Keywords: بزرگسال ; Metabolite; Transformation products; Ready biodegradability; Ecotoxicity; QSAR; PBT/vPvB;
Perspectives from the NanoSafety Modelling Cluster on the validation criteria for (Q)SAR models used in nanotechnology
Keywords: بزرگسال ; Nano-QSAR; QNTR; QNAR; QSAR; Validation;
The application of new HARD-descriptor available from the CORAL software to building up NOAEL models
Keywords: بزرگسال ; QSAR; NOAEL; OECD principles; Monte Carlo method; CORAL software;
Development of selective QSAR models and molecular docking study for inhibitory activity of sulfonamide derivatives against carbonic anhydrase isoforms II and IX
Keywords: بزرگسال ; QSAR; Molecular docking study; Carbonic anhydrase; Sulfonamide;
Molecular modelling studies of tricyclic triazinone analogues as potential PKC-θ inhibitors through combined QSAR, molecular docking and molecular dynamics simulations techniques
Keywords: بزرگسال ; PKC-θ inhibitors; Tricyclic triazinone analogues; QSAR; Molecular docking; Molecular dynamics simulations;
Formation of chlorinated haloacetic acids by chlorination of low molecular weight compounds listed on pollutant release and transfer registers (PRTRs)
Keywords: بزرگسال ; 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
Bio-activity of aminosulfonyl ureas in the light of nucleic acid bases and DNA base pair interaction
Keywords: بزرگسال ; QSAR; Density functional theory; ACAT Inhibitors; Aminosulfonyl urea; NA Bases; DNA Base Pairs;
3D QSAR studies, molecular docking and ADMET evaluation, using thiazolidine derivatives as template to obtain new inhibitors of PIM1 kinase
Keywords: بزرگسال ; QSAR; quantitative structure activity relationship; PIM; proviral integration site for moloney murine leukaemia virus kinases; CoMSIA; comparative molecular similarity indices analyisis; AD; applicability domain; Acc; acceptor field; Don; donor field; Hyd
Targeting thioredoxin glutathione reductase as a potential antischistosomal drug target
Keywords: بزرگسال ; TGR; Antischistosomal drug discovery; Molecular targets; QSAR; Cheminformatics;
Study of the antimicrobial activity of cyclic cation-based ionic liquids via experimental and group contribution QSAR model
Keywords: بزرگسال ; Ionic liquids; Antimicrobial activity; EC50; Functional group contribution; QSAR;
Monte Carlo based modelling approach for designing and predicting cytotoxicity of 2-phenylindole derivatives against breast cancer cell line MCF7
Keywords: بزرگسال ; Breast cancer; Cytotoxicity; MCF7 cell line; Phenylindole; QSAR; Monte Carlo-based modelling;
Adsorptive interaction of cationic pharmaceuticals on activated charcoal: Experimental determination and QSAR modelling
Keywords: بزرگسال ; Micropollutants; Cationic pharmaceuticals; Adsorption; Activated charcoal; QSAR;
Differential anti-microbial secondary metabolites in different ESKAPE pathogens explain their adaptation in the hospital setup
Keywords: بزرگسال ; ESKAPE; Enterococcus faecium, Staphylococcus aureus, Klebsiella pneumoniae, Acinetobacter baumannii, Pseudomonas aeruginosa, and Enterobacter cloacae; SMGC; Secondary Metabolite Gene Clusters; DGC; Diguanylate Cyclase; BAP; Biofilm associated protein; BGC
Effects of soil acidification on the toxicity of organophosphorus pesticide on Eisenia fetida and its mechanism
Keywords: بزرگسال ; OPs; Organophosphorus pesticides; QSAR; Quantitative Structure Activity Relationship; PLS; partial least squares regression; AchE; acetylcholinesterase; SAs; sulfonamides; SOD; superoxide dismutase; CAT; catalase; POD; peroxidase; T0.5E; the apparent degr
Rational design of imidazolium based salts as anthelmintic agents
Keywords: بزرگسال ; ILs; ionic liquids; BZCs; benzimidazole carbamates; APIs; Active Pharmaceutical Ingredients; SIFt; Structural Interaction Fingerprint; GFA; Genetic Function Approximation; QSAR; quantitative structure activity relationship; VAs/VA; vermicidal activities/v
The use of a quantitative structure-activity relationship (QSAR) model to predict GABA-A receptor binding of newly emerging benzodiazepines
Keywords: بزرگسال ; Benzodiazepines; QSAR; Biological activity; Prediction; New psychoactive substances; GABAA receptor;