Understanding DP receptor antagonism using a CoMSIA approach
Keywords: بزرگسال ; CoMSIA; QSAR; DP; DP1; Prostaglandin; PGD2; GPCR;
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Synthesis, antimicrobial evaluation and QSAR analysis of novel nalidixic acid based 1,2,4-triazole derivatives
Keywords: بزرگسال ; Nalidixic acid; 1,2,4-Triazole; Antimicrobial activity; QSAR
Narcotic mechanisms of acute toxicity of chlorinated anilines in Folsomia candida (Collembola) revealed by gene expression analysis
Keywords: بزرگسال ; Narcosis; Biotransformation; Anilines; Microarray; Folsomia candida; QSAR;
QSAR study of natural estrogen-like isoflavonoids and diphenolics from Thai medicinal plants
Keywords: بزرگسال ; QSAR; Molecular modeling; Isoflavonoids; Dalbergia parviflora; Belamcanda chinensis
Molecular properties affecting fast dissociation from the D2 receptor
Keywords: بزرگسال ; Fast dissociation; Dopamine D2 receptor; D2 antagonist; koff; Multivariate analysis; Antipsychotic; Atypical; QSAR; Off-rate; Kinetics; Residence time
2-Acylamino-5-chlorobenzophenones with enhanced selectivity towards malaria parasites
Keywords: بزرگسال ; Antimalarial agents; Plasmodium falciparum; Benzophenone derivatives; QSAR; Enhanced selectivity
Combining molecular docking and QSAR studies for modelling the antigyrase activity of cyclothialidine derivatives
Keywords: بزرگسال ; ATPase inhibitors of DNA Gyrase; Cyclothialidine derivatives; Molecular modelling; QSAR; Drug design
Ligand - based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks
Keywords: بزرگسال ; Alzheimer’s disease; β-Amyloid inhibitors; Kohonen map; CP-ANN; QSAR; In silico virtual screening
Structural analysis of α-glucosidase inhibitors by validated QSAR models using topological and hydrophobicity based descriptors
Keywords: بزرگسال ; QSAR; α-glucosidase inhibitors; Electrotopological descriptors; Hydrophobicity; Molecular connectivity (Chi)
Structure-activity relationships of flavonoids as inhibitors of breast cancer resistance protein (BCRP)
Keywords: بزرگسال ; Breast cancer resistance protein; Multidrug resistance; Hoechst 33342 assay; Flavonoids; P-glycoprotein; QSAR; CoMFA; CoMSIA;
Exposure-driven risk assessment: Applying exposure-based waiving of toxicity tests under REACH
Keywords: بزرگسال ; AF; assessment factor; AI; active ingredient; BW; body weight; CoNTC; concentration of no toxicological concern; CSA; chemical safety assessment; CSR; chemical safety report; DNEL; derived no-effect level; DMEL; derived minimal effect level; EBW; exposure
QSAR Analysis of Blood-Brain Distribution: The Influence of Plasma and Brain Tissue Binding
Keywords: بزرگسال ; QSAR; in silico modeling; nonlinear regression; computational ADME; blood-brain barrier; CNS; passive diffusion; drug transport; plasma protein binding; tissue binding;
Computational analysis for hepatic safety signals of constituents present in botanical extracts widely used by women in the United States for treatment of menopausal symptoms
Keywords: بزرگسال ; Botanicals; Safety; Dietary supplements; Computational science; QSAR; Modeling; Liver toxicity; Women's health; Menopausal symptoms; Menopause; Hormone replacement therapy; Black cohosh; Chasteberry; Hops; Red clover;
The effect of the placement and total charge of the basic amino acid clusters on antibacterial organism selectivity and potency
Keywords: بزرگسال ; Ahx; 6-aminohexanoic acid; AMP; antimicrobial peptide; βAla; beta alanine; CD; circular dichroism; Gaba; gamma aminobutyric acid; ITC; isothermal titration calorimetry; LUV; large unilamellar vesicles; MIC; minimum inhibitory concentration; MR; Mycobacte
An Extended Database of Keratin Binding
Keywords: بزرگسال ; adsorption; skin; QSAR; nail; partial least squares; percutaneous; tissue partition; physicochemical properties; protein binding;
Comparative QSARs for antimalarial endochins: Importance of descriptor-thinning and noise reduction prior to feature selection
Keywords: بزرگسال ; QSAR; Antimalarial; OECD; Validation
PhRMA CPCDC initiative on predictive models of human pharmacokinetics, part 4: Prediction of plasma concentration-time profiles in human from in vivo preclinical data by using the Wajima approach
Keywords: بزرگسال ; computational ADME; absorption; clearance; disposition; distribution; firstâtimeâinâhuman; allometry; QSAR; PBPK; pharmacokinetics;
Report from the EPAA workshop: In vitro ADME in safety testing used by EPAA industry sectors
Keywords: بزرگسال ; ADME; absorption, distribution, metabolism, and excretion; ADI; Acceptable Daily Intake; Colipa; the European Cosmetic Toiletry and Perfumery Association; CYPs; cytochrome P450s; DNEL; Derived No Effect Level; DG; Directorate General; ECHA; EU Chemicals A
Lipophilicity study of some non-steroidal anti-inflammatory agents and cephalosporin antibiotics: A review
Keywords: بزرگسال ; 13C NMR; carbon nuclear magnetic resonance; 1H NMR; proton nuclear magnetic resonance; ADME; absorption distribution metabolism elimination; AID; adjuvant induced disease; AUC; plasma-time curve; BBB; blood-brain barrier; BMC; biopartitioning micellar
Synthesis and molecular modeling of 1H-pyrrolopyrimidine-2,4-dione derivatives as ligands for the α1-adrenoceptors
Keywords: بزرگسال ; 5-HT1A; 5-serotonin1A; ARs; adrenergic receptors; α1-ARs; α1-adrenergic receptors; GPCRs; G-protein coupled receptors; HBA; hydrogen bond acceptor; MLPInS; molecular lipophilicity potential interaction score; RN5; 3-[2-[4-(2-methoxyphenyl)-1-piperazinyl
Synthesis and in vitro antitumor activity of substituted quinazoline and quinoxaline derivatives: Search for anticancer agent
Keywords: بزرگسال ; Synthesis 2-furano-4(3H)-quinazolinones; Diamides (open ring quinazolines); Quinoxaline; Antitumor agents; QSAR; Rational design;
Discovery of new renin inhibitory leads via sequential pharmacophore modeling, QSAR analysis, in silico screening and in vitro evaluation
Keywords: بزرگسال ; Renin; Pharmacophore modeling; QSAR; In silico screening
Ligand-based modelling followed by synthetic exploration unveil novel glycogen phosphorylase inhibitory leads
Keywords: بزرگسال ; Glycogen phosphorylase; Pharmacophore; QSAR; In silico screening; In vitro validation; Synthetic exploration;
Substituted hydrazinecarbothioamide as potent antitubercular agents: Synthesis and quantitative structure–activity relationship (QSAR)
Keywords: بزرگسال ; Tuberculosis; Hydrazinecarbothioamides; QSAR; Synthesis
Relationships between structures of hydroxyflavones and their antioxidative effects
Keywords: بزرگسال ; Flavone; Antioxidative effects; QSAR
N-Benzylsalicylthioamides as novel compounds with promising antimycotic activity
Keywords: بزرگسال ; N-Benzylsalicylthioamides; Antifungal activity; QSAR; Lipophilicity;
Synthesis, antidepressant evaluation and QSAR studies of novel 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylthio)-N-(substituted phenyl)acetamides
Keywords: بزرگسال ; 5H-[1,2,4]triazino[5,6-b]indole; Antidepressant; Tail suspension test; QSAR;
Quantum molecular interaction field models of substrate enantioselection in asymmetric processes
Keywords: بزرگسال ; QSAR; Asymmetric catalysis; Enantiomeric excess; Quantum molecular interaction fields; Mechanism
Validated models for predicting skin penetration from different vehicles
Keywords: بزرگسال ; Skin; Penetration; QSAR; Permeation; Formulation; Mixture
Synthesis, in vitro and in vivo evaluation of 3-arylisoquinolinamines as potent antitumor agents
Keywords: بزرگسال ; 3-Arylisoquinolinamines; Antitumor agents; In vivo evaluation; Cytotoxicity; Synthesis; Qsar
Isoflavone derivatives inhibit NF-κB-dependent transcriptional activity
Keywords: بزرگسال ; Isoflavone; NF-κB; TNFα; QSAR
Modelling the effect of mixture components on permeation through skin
Keywords: بزرگسال ; Skin; QSAR; Formulation; Mixture; Permeation; Penetration
Primary rat hepatocytes in chemical testing and QSAR predictive applicability
Keywords: بزرگسال ; Rat hepatocytes; Cell viability; Ureogenesis; QSAR; Aliphatic alcohols; Esters
Development of an in silico model for human skin permeation based on a Franz cell skin permeability assay
Keywords: بزرگسال ; Skin permeability; In silico; Computational; Franz cell; QSAR; Dermatology; Model
Sequential cytotoxicity: A theory examined using a series of 3,5-bis(benzylidene)-1-diethylphosphono-4-oxopiperidines and related phosphonic acids
Keywords: بزرگسال ; Sequential cytotoxicity; Selective toxicity; Neoplasms; QSAR; Caspase activation
Anti-T. cruzi activities and QSAR studies of 3-arylquinoxaline-2-carbonitrile di-N-oxides
Keywords: بزرگسال ; Anti-trypanosomal; Chagas disease; Multivariable linear regression; Quinoxaline N-oxide; QSAR; Replacement method
Reaction of phenolic acids with Fenton-generated hydroxyl radicals: Hammett correlation
Keywords: بزرگسال ; Fenton's reagent; Hammett; Hydroxyl radical; Kinetics; Mechanism; QSAR;
Prediction of passive blood–brain partitioning: Straightforward and effective classification models based on in silico derived physicochemical descriptors
Keywords: بزرگسال ; Blood–brain barrier; Blood–brain partitioning; Log BB; Central nervous system; Linear discriminant analysis; QSAR
AM1 and DFT study of polarizability of nitrogen-containing octatetraene with donor substituents: Comparative investigation
Keywords: بزرگسال ; DFT; Octatetraene; Polarizability; AM1; QSAR
QSAR study of isatin analogues as in vitro anti-cancer agents
Keywords: بزرگسال ; QSAR; Isatin derivatives; MLR; GA-PLS; Anti-cancer
Quantitative structure-activity relationships (QSARs) to estimate ionic liquids ecotoxicity EC50 (Vibrio fischeri)
Keywords: بزرگسال ; Aquatic environment; Vibrio fischeri; QSAR; Group contribution method;
Toxicity of aromatic compounds to Tetrahymena estimated by microcalorimetry and QSAR
Keywords: بزرگسال ; Aromatic compounds; Tetrahymena; Microcalorimetry; Toxicity; QSAR
Development of a biodegradation model for the prediction of metabolites in soil
Keywords: بزرگسال ; QSAR; Biodegradation in soil; Metabolism
Toxicity of organic chemicals to Tetrahymena pyriformis: Effect of polarity and ionization on toxicity
Keywords: بزرگسال ; QSAR; Polarity/polarizability; Non-polar and polar narcotics; Reactivity
QSPR/QSAR models for prediction of the physico-chemical properties and biological activity of polychlorinated diphenyl ethers (PCDEs)
Keywords: بزرگسال ; Polychlorinated diphenyl ethers; Molecular electrostatic potential; QSRR; QSPR; QSAR
3D-QSAR and docking studies on transforming growth factor (TGF)-β receptor 1 antagonists
Keywords: بزرگسال ; ALK-5; QSAR; Docking; SB-505124; GOLD; MOE; SYBYL-X; Imidazoles
Synthesis, antimicrobial evaluation and QSAR studies of novel piperidin-4-yl-5-spiro-thiadiazoline derivatives
Keywords: بزرگسال ; 2,6-Diarylpiperidin-4-one; Thiadiazoline; Antimicrobial activity; QSAR
Molecular modeling of 8-methoxy quinolone analogues by using quantitative structure activity relationship
Keywords: بزرگسال ; QSAR; Steric parameters; Electronic parameter; Cytotoxicity
QSAR correlation of the melting points for imidazolium bromides and imidazolium chlorides ionic liquids
Keywords: بزرگسال ; QSAR; Melting point; Ionic liquids (ILs); Multi-parameter regression; BP artificial neural network
Prediction of blood–brain partitioning: A model based on molecular electronegativity distance vector descriptors
Keywords: بزرگسال ; QSAR; Molecular electronegativity distance vector (MEDV); PLSR; The variable importance in projection (VIP); Blood–brain barrier (BBB) permeability