Keywords: توصیفگرهای مولکولی; Petroleum hydrocarbons; Biodegradation; Molecular descriptors; Quantitative structure property relationship;
مقالات ISI توصیفگرهای مولکولی (ترجمه نشده)
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Keywords: توصیفگرهای مولکولی; Co-amorphous; Amino acids; Molecular descriptors; Multivariate data analysis; PLS-DA;
Keywords: توصیفگرهای مولکولی; QSAR; Fish acute toxicity; Molecular descriptors; Volsurf software; MoA 1;
Keywords: توصیفگرهای مولکولی; Ionic liquids; Machine learning; Specific optical rotation; Chirality; Molecular descriptors;
Keywords: توصیفگرهای مولکولی; Molecular descriptors; Multivariate analysis; Volsurf; In silico;
Keywords: توصیفگرهای مولکولی; Lysozyme; Amino acids; Thermal stability; Molecular descriptors; QSPR; PLS regression;
Quantum chemical study of a derivative of 3-substituted dithiocarbamic flavanone
Keywords: توصیفگرهای مولکولی; Flavanone; DFT/B3LYP/6-311G(d,p); FTIR; Molecular descriptors; HOMO/LUMO; MEP;
Keywords: توصیفگرهای مولکولی; Ionic liquids; Glass transition temperature; Neural networks; Molecular structure; Molecular descriptors;
Keywords: توصیفگرهای مولکولی; Lower flammability limit; Quantitative Structure Activity Relationship; Molecular descriptors; Stoichiometric concentration method;
Keywords: توصیفگرهای مولکولی; Random forest; Drug discovery; Molecular descriptors; Computational chemistry;
Keywords: توصیفگرهای مولکولی; Angiotensin II receptor antagonists; QSRR; Artificial neural networks; Gradient-elution; HPLC; Molecular descriptors
Keywords: توصیفگرهای مولکولی; Molecular descriptors; Fenton oxidation; Coagulation; Bond order; Fukui indices
Keywords: توصیفگرهای مولکولی; Retention indices; Reversed-phase liquid chromatography stationary phases; Molecular descriptors; Retention behavior; Polycyclic aromatic compounds; Alkyl-substituted polycyclic aromatic sulfur heterocycles;
Keywords: توصیفگرهای مولکولی; Retention indices; Reversed-phase liquid chromatography stationary phases; Molecular descriptors; Retention behavior; Polycyclic aromatic compounds; Polycyclic aromatic sulfur heterocycles;
Keywords: توصیفگرهای مولکولی; QSPR; Mass spectrometry; Artificial neural networks; Angiotensin II receptor antagonists; Molecular descriptors; Prediction;
Keywords: توصیفگرهای مولکولی; Artificial intelligence; Data mining; Machine learning; Predictive modeling; Molecular descriptors; Anti-tubercular activity;
Keywords: توصیفگرهای مولکولی; Toxicity; Quantitative interspecies-toxicity relationship; Daphnia magna; Molecular descriptors;
Keywords: توصیفگرهای مولکولی; Ionic liquids; Viscosity; Group contribution method; Molecular descriptors; Property estimation;
Keywords: توصیفگرهای مولکولی; Negative ionization mode; Molecular descriptors; Modeling; Partial Least Squares
Keywords: توصیفگرهای مولکولی; AChE inhibition; Ionic liquids; SARs; Structural diversity; Molecular descriptors;
Keywords: توصیفگرهای مولکولی; Gas chromatography; Kovats retention index; Quantitative structure–retention relationships; Artificial intelligence; Genetic programming; Molecular descriptors
Keywords: توصیفگرهای مولکولی; QSRR; Partial least squares (PLS); Genetic algorithm (GA); Molecular descriptors; RPLC; Retention time prediction;
Keywords: توصیفگرهای مولکولی; Novel bicyclic heterocycle derivatives; Vapor pressure; Sublimation; Thermodynamics; Molecular descriptors
Keywords: توصیفگرهای مولکولی; Dioxins; Multivariate data analysis; GC; GC × GC; Column selectivity evaluation; Molecular descriptors
Keywords: توصیفگرهای مولکولی; Solvent selection; Chemical reactions; COSMO-RS; Molecular descriptors; Quantitative structure-property relationship;
Keywords: توصیفگرهای مولکولی; Support Vector Machines; Molecular descriptors; Feature selection; Drug discovery; Machine learning
Keywords: توصیفگرهای مولکولی; Bile acids; Bile acids oxo derivatives; Hydrophobicity; Molecular descriptors;
Keywords: توصیفگرهای مولکولی; Toxicity; Diverse chemicals; Ensemble learning models; Interspecies model; Molecular descriptors; Regulatory toxicology
Keywords: توصیفگرهای مولکولی; Mushroom sugars; Lead-like chemical space; Drug-like chemical space; Known drug space (KDS); Molecular descriptors; Drug discovery;
Keywords: توصیفگرهای مولکولی; Carcinogenicity; Diversity; Probabilistic neural network; Generalized regression neural network; Interspecies model; Molecular descriptors;
Keywords: توصیفگرهای مولکولی; Carcinogenicity; In silico prediction; Naïve Bayes classifier; Molecular descriptors; Extended connectivity fingerprints (ECFP_14)
Keywords: توصیفگرهای مولکولی; Poly-lactide-co-glycolide (PLGA) microparticles; Heuristic modelling; Rules extraction; Feature selection; Molecular descriptors; Particle size
Discriminative models using molecular descriptors for predicting increased serum ALT levels in repeated-dose toxicity studies of rats
Keywords: توصیفگرهای مولکولی; Hepatotoxicity; Molecular descriptors; Discriminative models; Feature selection; Imbalanced data set;
Ð theoretical study on ionization of sartans in aqueous media and on interactions with surfactant micelles
Keywords: توصیفگرهای مولکولی; AT1 receptor antagonists; pKa; Ampholytes; DFT study; Molecular descriptors; B3LYP method;
Novel molecular descriptors for prediction of H2S solubility in ionic liquids
Keywords: توصیفگرهای مولکولی; Molecular descriptors; Ionic liquids; H2S; Extreme learning machine; Model;
PyDescriptor: A new PyMOL plugin for calculating thousands of easily understandable molecular descriptors
Keywords: توصیفگرهای مولکولی; Molecular descriptors; PyMOL; PyDescriptor; QSAR; Interpretation; OECD; Organisation for Economic Co-operation and Development; WHO; World health organisation; ADMET; Absorption, Distribution, Metabolism, Excretion and Toxicity; OLS; Ordinary Least Square
Development of novel in silico model for developmental toxicity assessment by using naïve Bayes classifier method
Keywords: توصیفگرهای مولکولی; Developmental toxicity; In silico prediction; Naïve Bayes classifier; Molecular descriptors; Extended connectivity fingerprints (ECFP_6);
Development of novel prediction model for drug-induced mitochondrial toxicity by using naïve Bayes classifier method
Keywords: توصیفگرهای مولکولی; Mitochondrial toxicity; Naïve Bayes classifier; Recursive partitioning classifier; Molecular descriptors; Extended connectivity fingerprints (ECFP_6);
Development of QSAR model to predict the ecotoxicity of Vibrio fischeri using COSMO-RS descriptors
Keywords: توصیفگرهای مولکولی; Ionic liquids; Eco-toxicity; Vibrio fischeri; QSAR; Sigma profile; Molecular descriptors;
Novel naïve Bayes classification models for predicting the chemical Ames mutagenicity
Keywords: توصیفگرهای مولکولی; Mutagenicity; Naïve Bayes classifier; Recursive partitioning classifier; Molecular descriptors; Extended connectivity fingerprints (ECFP_14);
Quantitative structure-activity and toxicity relationship study of CCRF-CEM and RPMI 8402 cell line apoptosis with some anticancer compounds
Keywords: توصیفگرهای مولکولی; GA-MLR; Apoptosis; Molecular descriptors; Williams plot; Cell-lines;
High-throughput log Po/w determination from UHPLC measurements: Revisiting the chromatographic hydrophobicity index
Keywords: توصیفگرهای مولکولی; Lipophilicity; Partition coefficient; Partition ratio; Log Po/w; Chromatographic hydrophobicity index; CHI; Molecular descriptors
QSPR study on normal boiling point of acyclic oxygen containing organic compounds by radial basis function artificial neural network
Keywords: توصیفگرهای مولکولی; Radial basis function artificial neural network; Normal boiling points; Molecular descriptors; Acyclic oxygen containing organic compounds
Prediction of cellulose dissolution in ionic liquids using molecular descriptors based QSAR model
Keywords: توصیفگرهای مولکولی; Ionic liquid; Cellulose; Molecular descriptors; Prediction; QSAR;
Quantitative structure–property relationships in propene polymerization by zirconocenes with a rac-SiMe2[Ind]2 based ligand framework
Keywords: توصیفگرهای مولکولی; Propene polymerization; Metallocenes; DFT; Molecular descriptors; Multiple regression models
Variable-selection approaches to generate QSAR models for a set of antichagasic semicarbazones and analogues
Keywords: توصیفگرهای مولکولی; QSAR; Semicarbazones; Molecular descriptors; PLS; MLR
Predictability of physicochemical properties of polychlorinated dibenzo-p-dioxins (PCDDs) based on single-molecular descriptor models
Keywords: توصیفگرهای مولکولی; PCDDs; Physical-chemical properties; Quantitative structure-property relationships; Molecular descriptors; Internal consistency;
Quantum modelling of the Structure-Activity and toxicity relationship studies of some potent compounds on SR leukemia cell line
Keywords: توصیفگرهای مولکولی; QSAR; Genetic algorithm; Molecular descriptors; SR cell line;
Quantitative Structure–Antifungal Activity Relationships for cinnamate derivatives
Keywords: توصیفگرهای مولکولی; Cinnamate derivatives; Antifungal activity; QSAR theory; Molecular descriptors
The influence of salt chaotropicity, column hydrophobicity and analytes’ molecular properties on the retention of pramipexole and its impurities
Keywords: توصیفگرهای مولکولی; Chaotropic salts; Column hydrophobicity; Thermodynamic approach; Molecular descriptors; Pramipexole