Keywords: توصیف کننده مولکولی; Fullerene; Distance; Molecular descriptor; Wiener index;
مقالات ISI توصیف کننده مولکولی (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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Keywords: توصیف کننده مولکولی; Aggregation operator; Aquatic toxicity; Atom weighted vector; Molecular descriptor; Multiple linear regression; Variability analysis;
Keywords: توصیف کننده مولکولی; QSPR; Vapor–liquid critical volume; Multi-component mixtures; Enhanced replacement method (ERM); Molecular descriptor
Keywords: توصیف کننده مولکولی; Quantum similarity; Molecular descriptor; Wigner equation; Quasi-distribution function; Quantum mechanics; Quantum chemistry
Keywords: توصیف کننده مولکولی; Vapor pressure; Sublimation; Thermodynamics; Molecular descriptor
Keywords: توصیف کننده مولکولی; Wiener index; Edge-Wiener index; Gutman index; Topological index; Molecular descriptor; Line graph
Keywords: توصیف کننده مولکولی; Quantum similarity; Molecular descriptor; Phase space; Quantum mechanics; Quantum chemistry
QSAR study of pyrazolo[4,3-e][1,2,4]triazine sulfonamides against tumor-associated human carbonic anhydrase isoforms IX and XII
Keywords: توصیف کننده مولکولی; Pyrazolotriazine sulfonamide; Molecular descriptor; Carbonic anhydrase; QSAR; MLR;
COSMO-descriptor based computer-aided ionic liquid design for separation processes. Part I: Modified group contribution methodology for predicting surface charge density profile of ionic liquids
Keywords: توصیف کننده مولکولی; Computer-aided ionic liquid design (CAILD); Surface charge density profile (Ï-profile); Molecular descriptor; Cavity volume;
The electronic density obtained from a QTAIM analysis used as molecular descriptor. A study performed in a new series of DHFR inhibitors
Keywords: توصیف کننده مولکولی; QTAIM; Molecular descriptor; Molecular dynamics; Quantum mechanics;
Biomimetic reassembled chylomicrons as novel association model for the prediction of lymphatic transportation of highly lipophilic drugs via the oral route
Keywords: توصیف کننده مولکولی; Lymphatic transportation; Molecular descriptor; Chylomicrons; Reassembled; Oral
Effect of imidazolium-based ionic liquids on bacterial growth inhibition investigated via experimental and QSAR modelling studies
Keywords: توصیف کننده مولکولی; Ionic liquids; Synthesis; Antimicrobial activity (EC50); Molecular descriptor; QSAR;
QSAR prediction of HIV-1 protease inhibitory activities using docking derived molecular descriptors
Keywords: توصیف کننده مولکولی; Hybrid docking; Molecular descriptor; AutoDock; Quantitative structure activity relationship;
Molecular based models for estimation of critical properties of pure refrigerants: Quantitative structure property relationship (QSPR) approach
Keywords: توصیف کننده مولکولی; QSPR; Critical properties; Refrigerant; Enhanced replacement method (ERM); Molecular descriptor
Modeling, predicting and virtual screening of selective inhibitors of MMP-3 and MMP-9 over MMP-1 using random forest classification
Keywords: توصیف کننده مولکولی; Matrix metalloproteinase; Selective inhibitor; Molecular descriptor; Random forest; Modeling; Virtual screening
Predicting network of drug–enzyme interaction based on machine learning method
Keywords: توصیف کننده مولکولی; Drug–enzyme interaction; CfsSubset; Machine learning; Random Forest; Pseudo amino acid composition; Molecular descriptor
Prediction of boiling points of organic compounds by QSPR tools
Keywords: توصیف کننده مولکولی; Normal boiling point; Organic compound; Equilibrium electro-negativity; Molecular descriptor; Quantitative structure-property relationship (QSPR);
Theoretical modeling of sensitivity factors of Bayard-Alpert ionization gauges
Keywords: توصیف کننده مولکولی; Bayard-Alpert ion gauge; Sensitivity factor; Gas species; QSPR; Molecular descriptor
Towards better understanding of feature-selection or reduction techniques for Quantitative Structure–Activity Relationship models
Keywords: توصیف کننده مولکولی; Aldose-reductase inhibitor; Biological activity; Biological property; Feature reduction; Feature selection; Molecular descriptor; Multiple Linear Regression (MLR); Partial Least Squares (PLS); Quantitative Structure–Activity Relationship (QSAR); Rho kinas
In silico prediction of dermal penetration rate of chemicals from their molecular structural descriptors
Keywords: توصیف کننده مولکولی; Quantitative structure–activity relationship; Dermal penetration rate; Artificial neural network; Molecular descriptor
Investigation of a novel molecular descriptor for the lead optimization of 4-aminoquinazolines as vascular endothelial growth factor receptor-2 inhibitors: Application for quantitative structure–activity relationship analysis in lead optimization
Keywords: توصیف کننده مولکولی; 4-Anilinoquinazoline; KDR; VEGFR-2; Molecular descriptor; Infrared
An accurate nonlinear QSAR model for the antitumor activities of chloroethylnitrosoureas using neural networks
Keywords: توصیف کننده مولکولی; Chloroethylnitrosourea; QSAR; Neural network; Nonlinearity; Molecular descriptor
Analysis and refinement of the training set in predicting a variety of constant pure compound properties by the targeted QSPR method
Keywords: توصیف کننده مولکولی; Computation chemistry; Parameter identification; Molecular descriptor; Systems engineering; QSPR; Property prediction;
QSAR prediction of D2 receptor antagonistic activity of 6-methoxy benzamides
Keywords: توصیف کننده مولکولی; Antagonistic activity; Artificial neural network; Multiple linear regression; Quantitative structure–property relationship; Molecular descriptor
Importance of structural information in predicting human acute toxicity from in vitro cytotoxicity data
Keywords: توصیف کننده مولکولی; Human acute toxicity; Cytotoxicity; Prediction; Molecular descriptor; Variable selection; Multiple linear regression
Multi-target spectral moments for QSAR and Complex Networks study of antibacterial drugs
Keywords: توصیف کننده مولکولی; Antibacterial drugs; Molecular descriptor; Markov model; Complex Networks; QSAR
Prediction of selectivity coefficients of univalent anions for anion-selective electrode using support vector machine
Keywords: توصیف کننده مولکولی; Quantitative structure–property relationship; Selectivity coefficient; Support vector machine; Ion-selective electrode; Molecular descriptor
Quantitative structure–property relationship prediction of permeability coefficients for some organic compounds through polyethylene membrane
Keywords: توصیف کننده مولکولی; Artificial neural network; Quantitative structure–property relationship; Multiple linear regressions; Permeability coefficient; Molecular descriptor; Polyethylene membrane
Cluster and principal component analysis for Kováts’ retention indices on apolar and polar stationary phases in gas chromatography
Keywords: توصیف کننده مولکولی; Gas chromatography; LSER; Stationary phases; Retention index; Molecular descriptor; Variable selection; Ridge regression; Cluster analysis; Principal component analysis; Olive oil–gas partition coefficient; Normal boiling point
QSPR model of Henry’s law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach
Keywords: توصیف کننده مولکولی; Henry’s law constant; QSPR; Molecular descriptor; Solvation free energy; Hydrogen bonding; Multi-linear regression
QSPR-based prediction of gas/particle partitioning of polychlorinated biphenyls in the atmosphere
Keywords: توصیف کننده مولکولی; PCB; Gas-particle partitioning; Molecular descriptor; PM3; Quantitative structure–property relationship
Evaluation of a neural networks QSAR method based on ligand representation using substituent descriptors: Application to HIV-1 protease inhibitors
Keywords: توصیف کننده مولکولی; Neural networks; QSAR; Compound library; Molecular descriptor; Biological activity prediction; HIV-1 protease inhibitors
Photo-oxidation of pyrazolinylazo dyes and analysis of reactivity as azo and hydrazone tautomers using semiempirical molecular orbital PM5 method
Keywords: توصیف کننده مولکولی; Reactive dye; Reactivity toward singlet oxygen; Electrophilic frontier density; Ene reaction; [2 + 2] Cycloaddition; Molecular descriptor
Novel estimation of lipophilicity using 13C NMR chemical shifts as molecular descriptor
Keywords: توصیف کننده مولکولی; Chemical shift; 13C NMR; Regression analysis; Molecular descriptor; QSAR;