Keywords: رابطه فعالیت ساختاری کمی; Gramine; Acylamino compounds; Antibacterial activity; Antifouling property; Quantitative structure activity relationship;
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Keywords: رابطه فعالیت ساختاری کمی; AOP; adverse outcome pathway; CERAPP; Collaborative Estrogen Receptor Activity Prediction Project; EDC; endocrine disrupting chemical; ER; estrogen receptor; HT; high-throughput; IUPAC; International Union of Pure and Applied Chemistry; InChI; Internation
Keywords: رابطه فعالیت ساختاری کمی; AO; adverse outcome; AOP; adverse outcome pathway; BMD; benchmark dose modelling; BQE; biological quality element; CA; concentration addition; CAG; cumulative assessment group; CMEP; chemical monitoring and emerging pollutants; CRA; cumulative risk assess
Keywords: رابطه فعالیت ساختاری کمی; AMMS; accurate mass spectrometry; AQbD; analytical quality-by-design; ASME; American Society of Mechanical Engineers; ATP; analytical target profile; CQA; critical quality attributes; DoE; design of experiments; DQ; design qualification; DS; design space;
Keywords: رابطه فعالیت ساختاری کمی; ILs; ionic liquids; ABZSO; Albendazole sulfoxide; SIFts; structural interaction fingerprints; QSAR; quantitative structure activity relationship; MLR; multi linear regression; SEM; scanning electron microscopy; Ionic liquids; 1-Methylbenzimidazolium; Verm
Keywords: رابطه فعالیت ساختاری کمی; Indole-azole-amino acid conjugates; Antifungal; Quantitative structure activity relationship;
Keywords: رابطه فعالیت ساختاری کمی; GK; Glucokinase; GKA; glucokinase activators; QSAR; Quantitative Structure Activity Relationship; RMSE; root mean square error; RMSD; root mean square devaition; ADME; absorption, distribution, metabolism, and excretion; IR; infra red; NMR; nuclear magnet
Thin layer chromatography in drug discovery process
Keywords: رابطه فعالیت ساختاری کمی; Lipophilicity; Quantitative structure activity relationship; Quantitative structure retention relationship; Salting-out thin-layer chromatography; Thin layer chromatography;
Keywords: رابطه فعالیت ساختاری کمی; Lower flammability limit; Quantitative Structure Activity Relationship; Molecular descriptors; Stoichiometric concentration method;
Keywords: رابطه فعالیت ساختاری کمی; ZEP; zero equivalent point; Ymax; maximal stimulatory effect; ERA; environmental risk assessment; dXZâN; the width of the hormetic zone; HorAreaR; relative standard area of the hormetic zone; HorAreaA; absolute area of the hormetic zone; CA; concentrati
Keywords: رابطه فعالیت ساختاری کمی; Amplicon sequencing; Anaerobic digestion; Bioindicator; Microbial community composition; Multiple linear regression; Quantitative structure activity relationship;
Keywords: رابطه فعالیت ساختاری کمی; AD; Alzheimer disease; ADME; absorption, distribution, metabolism and excretion; AO; adverse outcome; AOP; adverse outcome pathway; AOP-KB; adverse outcome pathway knowledge base; BDNF; brain derived neurotrophic factor; B/H; Bradford-Hill; CI; complex I
Keywords: رابطه فعالیت ساختاری کمی; SAs; sulfonamides; WWWTP; wastewater treatment plants; QSAR; quantitative structure activity relationship; PLS; partial least squares regression; DHPS; dihydropteroate synthetase; AMO; ammonia monooxygenase; NOR; nitrite oxidoreductase; Nitrification; QSA
Keywords: رابطه فعالیت ساختاری کمی; APIs; Active Pharmaceutical Ingredients; AD; applicability domain; ATI; Aquatic Toxicity Index; PBT; Persistence, Bioaccumulation and Toxicity; CAS; Chemical Abstract Service; CCC; concordance correlation coefficient; CEC; Contaminants of Emerging Concern
Keywords: رابطه فعالیت ساختاری کمی; Vaccine; Epitope detection; Sequence-based prediction; Structure-based prediction; Self-protein; Peptide; In silico prediction; MHC; major histocompatibility complex; pMHC; peptide-MHC complex; CTA; cancer testis antigen; QM; quantitative matrix; DS-QM;
Keywords: رابطه فعالیت ساختاری کمی; Quantitative structure activity relationship; Biotransformation; Michaelis–Menten constant (Km); Maximum reaction rate (Vmax)
Keywords: رابطه فعالیت ساختاری کمی; 4CL; 4-coumaroyl CoA ligase; ADME/T; absorption, distribution, metabolism, excretion (and toxicity); BIA; benzylisoquinoline alkaloid; C4H; cinnamate 4-hydroxylase; CoA; coenzyme A; CRISPR/Cas9; clustered regulatory interspaced short palindromic repeat/CR
Keywords: رابطه فعالیت ساختاری کمی; Antipsychotic; 1-(Biphenyl-4-yl)-2-[4-(substituted phenyl)-piperazin-1-yl]ethanones; Pharmacological evaluation; QSAR; Descriptor based similarity study; QSAR; quantitative structure activity relationship; EPS; extrapyramidal symptoms; GPCR; G-protein cou
Keywords: رابطه فعالیت ساختاری کمی; DILI; drug induced liver injury; FDA; Food and Drug Administration; NIH; National Institute of Health; LTKB; Liver Toxicity Knowledge Base; QSAR; quantitative structure activity relationship; ADME; absorption, distribution, metabolism and excretion; ALT;
Keywords: رابطه فعالیت ساختاری کمی; BAuA; Bundesanstalt für Arbeitsschutz und Arbeitsmedizin (German NIOSH); BSI; British Standards Institution; CARACAL; Competent Authorities for REACH and CLP (EU); CEIN; Center for the Environmental Implications of Nanotechnology (University of Californi
Keywords: رابطه فعالیت ساختاری کمی; Chemometrics; Self organizing map; Chromatography; Quantitative structure activity relationship; Non-linear multivariate calibration;
Development and evaluation of MTLSER and QSAR models for predicting polyethylene-water partition coefficients
Keywords: رابطه فعالیت ساختاری کمی; 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
3D QSAR studies, molecular docking and ADMET evaluation, using thiazolidine derivatives as template to obtain new inhibitors of PIM1 kinase
Keywords: رابطه فعالیت ساختاری کمی; 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
New insight into the action of tryptanthrins against Plasmodium falciparum: Pharmacophore identification via a novel submolecular QSAR descriptor
Keywords: رابطه فعالیت ساختاری کمی; Tryptanthrin; Quantitative structure activity relationship; Density functional theory; Pharmacophore; Malaria; Anti-malarial; P. falciparum; Scanning tunneling microscopy; Tunneling barrier;
Differential anti-microbial secondary metabolites in different ESKAPE pathogens explain their adaptation in the hospital setup
Keywords: رابطه فعالیت ساختاری کمی; 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: رابطه فعالیت ساختاری کمی; 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: رابطه فعالیت ساختاری کمی; 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
Drug interaction study of flavonoids toward CYP3A4 and their quantitative structure activity relationship (QSAR) analysis for predicting potential effects
Keywords: رابطه فعالیت ساختاری کمی; CYPs; cytochrome P450s; HDIs; herb-drug interactions; HLMs; human liver microsomes; NADPï¼; β-nicotinamide adenine dinucleotide phosphate; QSAR; quantitative structure activity relationship; CoMFA; comparative molecular field analysis; LC-MS; liquid c
Performance of machine learning algorithms for qualitative and quantitative prediction drug blockade of hERG1 channel
Keywords: رابطه فعالیت ساختاری کمی; Drug-induced cardiotoxicity; Herg1 channel; Machine-learning; Gradient-boosting; Lead optimization; Drug discovery; Quantitative structure activity relationship;
Finding synergies for 3Rs - Toxicokinetics and read-across: Report from an EPAA partners' Forum
Keywords: رابطه فعالیت ساختاری کمی; Physiologically-based kinetic (PBK) modelling; Hazard and risk assessment; Weight-of-evidence (WoE); Threshold of toxicological concern (TTC); In vitro to in vivo extrapolation (IVIVE); Integrated approach for testing and assessment (IATA); Absorption; Di
3D-QSAR predictions for α-cyclodextrin binding constants using quantum mechanically based descriptors
Keywords: رابطه فعالیت ساختاری کمی; α-Cyclodextrin (CD); Binding constant; Inclusion complex; Prediction; αCD; α-cyclodextrin; QSAR; quantitative structure activity relationship; LSPs; local sigma profiles; COSMO; conductor-like screening model; CoMFA; comparative molecular field analysi
AOPs in hazard characterization for human health
Keywords: رابطه فعالیت ساختاری کمی; Mode of action; Adverse outcome pathways; Key event; Key event relationship; Weight of evidence; Quantitation; AO; adverse outcome; AOP; adverse outcome pathway; AOP-KB; adverse outcome pathway knowledge base; B/H; Bradford-Hill; EAGMST; OECD Extended Adv
GQSAR modeling and combinatorial library generation of 4-phenylquinazoline-2-carboxamide derivatives as antiproliferative agents in human Glioblastoma tumors
Keywords: رابطه فعالیت ساختاری کمی; GBM; Glioblastoma multiforme; TSPO; translocator protein; MPTP; mitochondrial permeability transition pore; ANT; adenine nucleotide transporter; VDAC; voltage dependent anion channel; QSAR; quantitative structure activity relationship; GQSAR; Group QSAR;
Integrative approaches for identification of novel ISCL inhibitors in Leishmaniasis: A computational insight into the structure
Keywords: رابطه فعالیت ساختاری کمی; ISCL; inositol phosphosphingolipid phospholipase C-Like; KEGG; Kyoto encyclopedia of genes and genomes; PC; phosphatidyl choline; PI; phosphatidyl inositol; PE; phosphatidyl ethanolamine; PS; phosphatidyl serine; QSAR; quantitative structure activity rela
PBT assessment and prioritization of contaminants of emerging concern: Pharmaceuticals
Keywords: رابطه فعالیت ساختاری کمی; AD; Applicability Domain; API; Active Pharmaceutical Ingredient; B; Bioaccumulative; BCF; BioConcentration Factor; bor AD; borderline Applicability Domain; CAS; Chemicals Abstracts Service; CEC; Contaminants of Emerging Concern; EMEA; European Medicines A
Hybrid docking-QSAR studies of DPP-IV inhibition activities of a series of aminomethyl-piperidones
Keywords: رابطه فعالیت ساختاری کمی; Quantitative structure activity relationship; Molecular docking; LM-ANN; Autodock; Diabetes mellitus type 2;
Genotoxicity assessment of the flavouring agent, perillaldehyde
Keywords: رابطه فعالیت ساختاری کمی; Genotoxicity; Flavouring agent; Perillaldehyde; p-mentha-1,8-dien-7-al; Perilla aldehyde; DNA damage; EFSA; European Food Safety Authority; FAO; Food and Agriculture Organization of the United Nations; FEMA; Flavor and Extract Manufacturers Association; G
Mechanistic QSAR models for interpreting degradation rates of sulfonamides in UV-photocatalysis systems
Keywords: رابطه فعالیت ساختاری کمی; SAs; sulfonamides; ACF; activated carbon fiber; Kapp; apparent degradation rate constant; QSAR; Quantitative Structure Activity Relationship; PLS; partial least squares regression; Photocatalysis process; Mechanistic model; Degradation mechanism; Sulfonam
QSAR prediction of HIV-1 protease inhibitory activities using docking derived molecular descriptors
Keywords: رابطه فعالیت ساختاری کمی; Hybrid docking; Molecular descriptor; AutoDock; Quantitative structure activity relationship;
Degradation of 5-FU by means of advanced (photo)oxidation processes: UV/H2O2, UV/Fe2Â +/H2O2 and UV/TiO2 - Comparison of transformation products, ready biodegradability and toxicity
Keywords: رابطه فعالیت ساختاری کمی; 5-FU; 5-fluorouracil; AI; acute inhibition; ANOVA; analysis of variance; AOP; advanced oxidation process; BBD; Box Behnken design; BOD; biochemical oxygen demand; CAP; capecitabine; CBT; closed bottle test; CI; chronic inhibition; COD; chemical oxygen dem
Mutational mapping of the transmembrane binding site of the G-protein coupled receptor TGR5 and binding mode prediction of TGR5 agonists
Keywords: رابطه فعالیت ساختاری کمی; 7-Helix receptor; Cyclic AMP; Quantitative structure activity relationship; Structure model; Molecular dynamics simulations; Molecular docking;
Structure based 3D-QSAR studies of Interleukin-2 inhibitors: Comparing the quality and predictivity of 3D-QSAR models obtained from different alignment methods and charge calculations
Keywords: رابطه فعالیت ساختاری کمی; CCBSA; co-crystallized-maximum common structure based alignment; CoMFA; Comparative Molecular Field Analysis; CoMSIA; Comparative Molecular Similarity Indices Analysis; GALAHAD; Genetic Algorithm with Linear Assignment of Hyper-molecular Alignment of Data
Numerical simulations of in vitro nanoparticle toxicity - The case of poly(amido amine) dendrimers
Keywords: رابطه فعالیت ساختاری کمی; ROS; Reactive Oxygen Species; EC50; effective concentration 50%; QSAR; quantitative structure activity relationship; PAMAM; polyamidoamine; GSH; glutathione; MMPD; mitochondrial membrane depolarisation; TNF-α; tumour necrosis factor-alpha; IL-8; interleu
Insights into the conformational perturbations of novel agonists with β3-adrenergic receptor using molecular dynamics simulations
Keywords: رابطه فعالیت ساختاری کمی; Molecular dynamics simulation; Beta 3-adrenergic receptor; Molecular docking; DPPC; 2-dipalmitoyl-sn-phosphocholine; 3D; 3 dimensional; β1-AR; beta 1-adrenergic receptors; β2-AR; beta 2-adrenergic receptors; β3-AR; beta 3-adrenergic receptors; MD; mole
Identification of novel PTP1B inhibitors by pharmacophore based virtual screening, scaffold hopping and docking
Keywords: رابطه فعالیت ساختاری کمی; PTP1B inhibitors; Pharmacophore modeling; Scaffold hopping; Docking; Synthesis and biological activity; PTP1B; protein tyrosine phosphatise-1B; QSAR; quantitative structure activity relationship; PBVS; pharmacophore based virtual screening; SAR; structure
Evaluation of an in silico cardiac safety assay: Using ion channel screening data to predict QT interval changes in the rabbit ventricular wedge
Keywords: رابطه فعالیت ساختاری کمی; AP (D); Action Potential (Duration); ECG; electrocardiogram; ECVAM; European Centre for the Validation of Alternative Methods; FLIPR; FLuorescence Imaging Plate Reader; GSK; GlaxoSmithKline; hERG; human-Ether-a-go-go Related Gene; IC50; Concentration for
QSAR models for oxidation of organic micropollutants in water based on ozone and hydroxyl radical rate constants and their chemical classification
Keywords: رابطه فعالیت ساختاری کمی; Rate constants; Quantitative Structure Activity Relationship; Validation;
Combination of phenylpropanoids with 5-fluorouracil as anti-cancer agents against human cervical cancer (HeLa) cell line
Keywords: رابطه فعالیت ساختاری کمی; Phenylpropanoids; Synergy; Quantitative structure activity relationship; 5-Fluorouracil; Combination index
Appropriate drinking water treatment processes for organic micropollutants removal based on experimental and model studies — A multi-criteria analysis study
Keywords: رابطه فعالیت ساختاری کمی; Organic micro-pollutants; Decision support systems; Multi-criteria analysis; Quantitative structure activity relationship
QSAR, molecular docking studies of thiophene and imidazopyridine derivatives as polo-like kinase 1 inhibitors
Keywords: رابطه فعالیت ساختاری کمی; Polo-like kinase 1; Quantitative structure activity relationship; CoMFA; CoMSIA; Molecular docking