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Structurally Diverse Quantitative Structure−Property Relationship Correlations of Technologically Relevant Physical Properties

https://doi.org/10.1021/ci9903206
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inferredcites →https://doi.org/10.1002/(sici)1099-0518(19970930)35:13<2579::aid-pola5>3.0.co;2-mopenalex-snapshot
A novel approach toward the prediction of the glass transition temperature: Application of the EVM model, a designer QSPR equation for the prediction of acrylate and methacrylate polymers
inferredcites →https://doi.org/10.1002/(sici)1521-3838(199812)17:06<517::aid-qsar517>3.0.co;2-lopenalex-snapshot
The lipophilic behaviour of organic compounds: 1. An updating of the hydrophobic fragmental constant approach
inferredcites →https://doi.org/10.1002/3527601791openalex-snapshot
Solvents and Solvent Effects in Organic Chemistry
inferredcites →https://doi.org/10.1002/9783527632220openalex-snapshot
Solvents and Solvent Effects in Organic Chemistry
inferredcites →https://doi.org/10.1002/chin.197519099openalex-snapshot
ChemInform Abstract: THE INTRINSIC HYDROPHILIC CHARACTER OF ORGANIC COMPOUNDS, CORRELATIONS IN TERMS OF STRUCTURAL CONTRIBUTIONS
inferredcites →https://doi.org/10.1002/chin.199247275openalex-snapshot
ChemInform Abstract: Computer‐Assisted Prediction of Normal Boiling Points of Pyrans and Pyrroles.
inferredcites →https://doi.org/10.1002/chin.199531315openalex-snapshot
ChemInform Abstract: Estimation of Chemical Reactivity Parameters and Physical Properties of Organic Molecules Using SPARC
inferredcites →https://doi.org/10.1002/jcc.540020204openalex-snapshot
Calculation of partition coefficients by the charge density method
inferredcites →https://doi.org/10.1002/jcc.540060106openalex-snapshot
Simple method of computing the partition coefficient
inferredcites →https://doi.org/10.1002/jcc.540070419openalex-snapshot
Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity
inferredcites →https://doi.org/10.1002/jcc.540090111openalex-snapshot
Atomic physicochemical parameters for three dimensional structure directed quantitative structure‐activity relationships III: Modeling hydrophobic interactions
inferredcites →https://doi.org/10.1002/jcc.540110408openalex-snapshot
A structural approach to calculate physical properties of pure organic substances: The critical temperature, critical volume and related properties
inferredcites →https://doi.org/10.1002/jcc.540120605openalex-snapshot
Atom based parametrization for a conformationally dependent hydrophobic index
inferredcites →https://doi.org/10.1002/jcc.540120815openalex-snapshot
A computer automated structure evaluation (CASE) approach to calculation of partition coefficient
inferredcites →https://doi.org/10.1002/jps.2600661134openalex-snapshot
Molecular Connectivity and Retention Indexes
inferredcites →https://doi.org/10.1002/jps.2600661135openalex-snapshot
Fluorometric Determination of Methyldopa in Biological Fluids
inferredcites →https://doi.org/10.1002/jps.2600680143openalex-snapshot
Molecular Connectivity Analyses of Structure Influencing Chromatographic Retention Indexes
inferredcites →https://doi.org/10.1002/jps.2600680144openalex-snapshot
Determination of Water in Aluminum Chlorohydrate and Effervescent Tablets by Karl Fischer Analysis
inferredcites →https://doi.org/10.1002/jps.2600690652openalex-snapshot
Computer assisted studies of chemical structure and biological function
inferredcites →https://doi.org/10.1002/jps.2600690938openalex-snapshot
Substituent Constants for Correlation Analysis in Chemistry and Biology.
inferredcites →https://doi.org/10.1002/jps.2600720132openalex-snapshot
Handbook of Chemical Property Estimation Methods
inferredcites →https://doi.org/10.1002/jps.2600810317openalex-snapshot
An Extended Version of a Novel Method for the Estimation of Partition Coefficients
inferredcites →https://doi.org/10.1002/jps.2600810924openalex-snapshot
A new method for the estimation of the aqueous solubility of organic compounds
inferredcites →https://doi.org/10.1002/jps.2600840120openalex-snapshot
Atom/Fragment Contribution Method for Estimating Octanol–Water Partition Coefficients
inferredcites →https://doi.org/10.1002/jps.2600841206openalex-snapshot
Comparative Evaluation of the Predictive Power of Calculation Procedures for Molecular Lipophilicity
inferredcites →https://doi.org/10.1002/mats.1996.040050306openalex-snapshot
Molecular modelling of polymers, 3. Prediction of glass transition temperatures of poly(acrylic acid), poly(methacrylic acid) and polyacrylamide derivatives
inferredcites →https://doi.org/10.1002/poc.610050704openalex-snapshot
Using theoretical descriptors in quantitative structure activity relationships: Some physicochemical properties
inferredcites →https://doi.org/10.1002/poc.610070406openalex-snapshot
Quantitative description of structural effects on melting points of substituted alkanes
inferredcites →https://doi.org/10.1002/qsar.19930120207openalex-snapshot
On the Reliability of Calculated Log P‐values: Rekker, Hansch/Leo and Suzuki Approach
inferredcites →https://doi.org/10.1002/qsar.19940130208openalex-snapshot
A Three‐Dimensional Technique for the Calculation of Octanol‐Water Partition Coefficients
inferredcites →https://doi.org/10.1002/qsar.19960150105openalex-snapshot
Correlation Analysis Between Watersolubility, Octanol‐water Partition Coefficient and Melting Point Based on Clustering
inferredcites →https://doi.org/10.1002/qsar.19960150506openalex-snapshot
Calculation Procedures for Molecular Lipophilicity: a Comparative Study
inferredcites →https://doi.org/10.1002/qua.560440874openalex-snapshot
Neural network studies. 4. An extended study of the aqueous solubility of organic compounds
inferredcites →https://doi.org/10.1006/jcis.1996.4680openalex-snapshot
Prediction of Critical Micelle Concentration Using a Quantitative Structure–Property Relationship Approach
inferredcites →https://doi.org/10.1006/jcis.1997.5053openalex-snapshot
Predicting Surfactant Cloud Point from Molecular Structure
inferredcites →https://doi.org/10.1007/0-306-46858-1_1openalex-snapshot
3D QSAR: Current State, Scope, and Limitations
inferredcites →https://doi.org/10.1007/0-306-46858-1_2openalex-snapshot
Recent Progress in CoMFA Methodology and Related Techniques
inferredcites →https://doi.org/10.1007/978-1-4615-8660-9_5openalex-snapshot
The Influence of the Solvent on Organic Reactivity
inferredcites →https://doi.org/10.1007/978-1-4757-9634-6openalex-snapshot
Chemical Applications of Atomic and Molecular Electrostatic Potentials
inferredcites →https://doi.org/10.1007/978-3-642-88163-3openalex-snapshot
Self-Organization and Associative Memory
inferredcites →https://doi.org/10.1007/978-3-662-00784-6openalex-snapshot
Self-Organization and Associative Memory
inferredcites →https://doi.org/10.1007/b114209openalex-snapshot
From Chemical Topology to Three-Dimensional Geometry
inferredcites →https://doi.org/10.1007/bf00125317openalex-snapshot
Automatic log P estimation based on combined additive modeling methods
inferredcites →https://doi.org/10.1007/bf00129753openalex-snapshot
Development of an automatic estimation system for both the partition coefficient and aqueous solubility
inferredcites →https://doi.org/10.1007/bf00402821openalex-snapshot
Modeling lipophilicity from the distribution of electrostatic potential on a molecular surface
inferredcites →https://doi.org/10.1007/bf00646936openalex-snapshot
Group contributions to the thermodynamic properties of non-ionic organic solutes in dilute aqueous solution
inferredcites →https://doi.org/10.1007/bf02279514openalex-snapshot
Factors affecting the retention of polycyclic aromatic hydrocarbons in gas chromatography
inferredcites →https://doi.org/10.1007/s008940050027openalex-snapshot
Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neural Network
inferredcites →https://doi.org/10.1016/0003-2670(92)85390-ropenalex-snapshot
Factor analysis in chemistry
inferredcites →https://doi.org/10.1016/0003-2670(93)85300-9openalex-snapshot
Prediction of gas chromatographic retention index data by neural networks
inferredcites →https://doi.org/10.1016/0021-9673(87)80029-8openalex-snapshot
Correlation between molecular structures and retention indices of pyrazines
inferredcites →https://doi.org/10.1016/0021-9673(95)00707-5openalex-snapshot
Using topological indices in the prediction of gas chromatographic retention indices of linear alkylbenzene isomers
inferredcites →https://doi.org/10.1016/0022-2860(93)80221-gopenalex-snapshot
Computational Chemical Graph Theory
inferredcites →https://doi.org/10.1016/0045-6535(80)90122-8openalex-snapshot
Relationships between aqueous solubility and octanol-water partition coefficients
inferredcites →https://doi.org/10.1016/0045-6535(89)90468-2openalex-snapshot
Aqueous solubility and n-octanol/water partition coefficient correlations
inferredcites →https://doi.org/10.1016/0045-6535(91)90049-jopenalex-snapshot
Correlation of aqueous solubility and octanol-water partition coefficient based on molecular structure
inferredcites →https://doi.org/10.1016/0045-6535(93)90179-9openalex-snapshot
Estimation of the aqueous solubility of complex organic compounds
inferredcites →https://doi.org/10.1016/0045-6535(94)90037-xopenalex-snapshot
Estimation of aqueous solubility, octanol/water partition coefficient, and henry's law constant for polychlorinated biphenyls using unifac
inferredcites →https://doi.org/10.1016/0045-6535(95)00026-5openalex-snapshot
AQUAFAC 3: aqueous functional group activity coefficients; application to the estimation of aqueous solubility
inferredcites →https://doi.org/10.1016/0160-9327(86)90116-xopenalex-snapshot
Molecular connectivity in structure-activity analysis
inferredcites →https://doi.org/10.1016/0165-6147(91)90535-zopenalex-snapshot
Comprehensive medicinal chemistry
inferredcites →https://doi.org/10.1016/0165-9936(92)80058-eopenalex-snapshot
Chemometrics in analytical chemistry
inferredcites →https://doi.org/10.1016/0166-1280(94)80117-7openalex-snapshot
Statistically-based interaction indices derived from molecular surface electrostatic potentials: a general interaction properties function (GIPF)
inferredcites →https://doi.org/10.1016/0167-2584(89)90656-7openalex-snapshot
Topological methods in chemistry
inferredcites →https://doi.org/10.1016/0169-7439(95)00088-7openalex-snapshot
Optimisation of radial basis and backpropagation neural networks for modelling auto-ignition temperature by quantitative-structure property relationships
inferredcites →https://doi.org/10.1016/0223-5234(88)90180-8openalex-snapshot
Quantitative structure—chromatographic retention relationships
inferredcites →https://doi.org/10.1016/0223-5234(90)90012-ropenalex-snapshot
Comprehensive Medicinal Chemistry
inferredcites →https://doi.org/10.1016/0304-3894(93)e0049-8openalex-snapshot
Prediction of aqueous solubility and octanol—water partition coefficient for pesticides based on their molecular structure
inferredcites →https://doi.org/10.1016/b978-0-12-213815-7.x5000-6openalex-snapshot
Neural Networks in QSAR and Drug Design
inferredcites →https://doi.org/10.1016/b978-0-12-406560-4.x5001-6openalex-snapshot
Molecular Connectivity in Chemistry and Drug Research
inferredcites →https://doi.org/10.1016/c2009-0-10089-2openalex-snapshot
Molecular Design - Chemical Structure Generation from the Properties of Pure Organic Compounds
inferredcites →https://doi.org/10.1016/s0003-2670(00)86201-7openalex-snapshot
Chemical Pattern Recognition
inferredcites →https://doi.org/10.1016/s0003-2670(96)00578-8openalex-snapshot
Prediction of gas chromatographic retention indices of alkylbenzenes
inferredcites →https://doi.org/10.1016/s0003-2670(97)00288-2openalex-snapshot
Modelling of gas chromatographic retention indices using counterpropagation neural networks
inferredcites →https://doi.org/10.1016/s0021-9673(00)85645-9openalex-snapshot
Application of topological indices to gas chromatographic data: caclculation of the retention indices of isomeric alkylbenzens
inferredcites →https://doi.org/10.1016/s0021-9673(00)90493-xopenalex-snapshot
Quantum chemical parameters in correlation analysis of gas—liquid chromatographic retention indices of amines
inferredcites →https://doi.org/10.1016/s0021-9673(01)81342-xopenalex-snapshot
Calculation of retention indices of pyrazines on the basis of molecular structure
inferredcites →https://doi.org/10.1016/s0021-9673(01)86894-1openalex-snapshot
Quantum chemical parameters in correlation analysis of gas-liquid chromatographic retention indices of amines
inferredcites →https://doi.org/10.1016/s0021-9673(97)00122-2openalex-snapshot
Prediction of the gas chromatographic relative retention times of flavonoids from molecular structure
inferredcites →https://doi.org/10.1016/s0021-9673(98)00687-6openalex-snapshot
Prediction of flame ionization detector response factors using an artificial neural network
inferredcites →https://doi.org/10.1016/s0022-328x(00)84940-2openalex-snapshot
Advances in linear free energy relationships
inferredcites →https://doi.org/10.1016/s0040-4020(98)00550-xopenalex-snapshot
Quantitative structure-property relationship study of normal boiling points for halogen-/ oxygen-/ sulfur-containing organic compounds using the CODESSA program
inferredcites →https://doi.org/10.1016/s0045-6535(96)00371-2openalex-snapshot
n-Octanol-water partition coefficients, aqueous solubilities and Henry's law constants of fatty acid esters
inferredcites →https://doi.org/10.1016/s0097-8485(96)00037-xopenalex-snapshot
Neural network-molecular descriptors approach to the prediction of properties of alkenes
inferredcites →https://doi.org/10.1016/s0097-8485(98)00029-1openalex-snapshot
QSPR prediction of densities of organic liquids
inferredcites →https://doi.org/10.1016/s0169-7439(97)00079-8openalex-snapshot
3D-modelling and prediction by WHIM descriptors. Part 9. Chromatographic relative retention time and physico-chemical properties of polychlorinated biphenyls (PCBs)
inferredcites →https://doi.org/10.1016/s0169-7439(98)00035-5openalex-snapshot
Optimisation of radial basis function neural networks using biharmonic spline interpolation
inferredcites →https://doi.org/10.1016/s0169-7439(98)00125-7openalex-snapshot
Hybrid toxicology expert system: architecture and implementation of a multi-domain hybrid expert system for toxicology
inferredcites →https://doi.org/10.1016/s0223-5234(97)82764-xopenalex-snapshot
Octanol-water partition coefficients: Fundamentals and physical chemistry
inferredcites →https://doi.org/10.1016/s1089-3156(98)00035-xopenalex-snapshot
Computational neural networks and the rational design of polymeric materials: the next generation polycarbonates
inferredcites →https://doi.org/10.1016/s1359-6446(97)01084-2openalex-snapshot
QSAR and 3D QSAR in drug design Part 2: applications and problems
inferredcites →https://doi.org/10.1021/a1980016lopenalex-snapshot
Gas Chromatography
inferredcites →https://doi.org/10.1021/ac00018a023openalex-snapshot
Prediction of gas chromatographic relative retention times of stimulants and narcotics
inferredcites →https://doi.org/10.1021/ac00018a024openalex-snapshot
Prediction of gas chromatographic relative retention times of anabolic steroids
inferredcites →https://doi.org/10.1021/ac00018a025openalex-snapshot
Role of the modulator in gradient elution chromatography
inferredcites →https://doi.org/10.1021/ac00037a009openalex-snapshot
Computer-assisted study of the relationship between molecular structure and Henry's law constant
inferredcites →https://doi.org/10.1021/ac00047a031openalex-snapshot
Quantitative structure-retention relationship studies of sulfur vesicants
inferredcites →https://doi.org/10.1021/ac00083a005openalex-snapshot
Prediction of Gas Chromatographic Retention Times and Response Factors Using a General Qualitative Structure-Property Relationships Treatment
inferredcites →https://doi.org/10.1021/ac00161a008openalex-snapshot
Prediction of gas chromatographic retention characteristic of polychlorinated biphenyls
inferredcites →https://doi.org/10.1021/ac00168a729openalex-snapshot
Practical Statistics for the Physical Sciences
inferredcites →https://doi.org/10.1021/ac00171a018openalex-snapshot
Prediction of gas chromatographic retention indexes for diverse drug compounds
inferredcites →https://doi.org/10.1021/ac00188a007openalex-snapshot
Computer-assisted prediction of gas chromatographic retention indexes of pyrazines
inferredcites →https://doi.org/10.1021/ac00220a013openalex-snapshot
Development and use of charged partial surface area structural descriptors in computer-assisted quantitative structure-property relationship studies
inferredcites →https://doi.org/10.1021/ac00237a009openalex-snapshot
Calculation of linear temperature programmed capillary gas chromatographic retention indexes of polycyclic aromatic compounds
inferredcites →https://doi.org/10.1021/ac00237a010openalex-snapshot
Ion chromatographic determination of anions in wastewater precipitate
inferredcites →https://doi.org/10.1021/ac00255a034openalex-snapshot
Prediction of gas chromatographic retention indexes with topological, physicochemical, and quantum chemical parameters
inferredcites →https://doi.org/10.1021/ac00255a035openalex-snapshot
Comparison of gas chromatography/high-resolution mass spectrometry and mass spectrometry/mass spectrometry for detection of polychlorinated biphenyls and tetrachlorodibenzofuran
inferredcites →https://doi.org/10.1021/ac00278a017openalex-snapshot
Relationship between gas chromatographic retention indexes and molecular connectivities of nitrated polycyclic aromatic hydrocarbons
inferredcites →https://doi.org/10.1021/ac00297a052openalex-snapshot
Prediction of gas chromatographic retention indexes of polycyclic aromation compounds and nitrated polycyclic aromatic compounds
inferredcites →https://doi.org/10.1021/acsinfocus.7e8012openalex-snapshot
Neural Networks for Chemists
inferredcites →https://doi.org/10.1021/bk-1979-0112.ch004openalex-snapshot
Studies of Chemical Structure-Biological Activity Relations Using Pattern Recognition
inferredcites →https://doi.org/10.1021/bk-1995-0606openalex-snapshot
Classical and Three-Dimensional QSAR in Agrochemistry
inferredcites →https://doi.org/10.1021/bk-1995-0606.ch001openalex-snapshot
Status of QSAR at the End of the Twentieth Century
inferredcites →https://doi.org/10.1021/ci00002a017openalex-snapshot
Computer-assisted prediction of normal boiling points of furans, tetrahydrofurans, and thiophenes
inferredcites →https://doi.org/10.1021/ci00007a011openalex-snapshot
Correlations between chemical structure and normal boiling points of acyclic ethers, peroxides, acetals, and their sulfur analogs
inferredcites →https://doi.org/10.1021/ci00009a013openalex-snapshot
Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation
inferredcites →https://doi.org/10.1021/ci00012a005openalex-snapshot
List operations on chemical graphs. 3. Development of vertex and edge models for fitting retention index data
inferredcites →https://doi.org/10.1021/ci00012a006openalex-snapshot
List operations on chemical graphs. 4. Using edge models for prediction of retention index data
inferredcites →https://doi.org/10.1021/ci00014a015openalex-snapshot
Prediction of boiling points of organic heterocyclic compounds using regression and neural network techniques
inferredcites →https://doi.org/10.1021/ci00019a019openalex-snapshot
Prediction of Aqueous Solubility of Organic Compounds
inferredcites →https://doi.org/10.1021/ci00020a009openalex-snapshot
Computer Automated log P Calculations Based on an Extended Group Contribution Approach
inferredcites →https://doi.org/10.1021/ci00020a017openalex-snapshot
Neural Network-Graph Theory Approach to the Prediction of the Physical Properties of Organic Compounds
inferredcites →https://doi.org/10.1021/ci00020a020openalex-snapshot
Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
inferredcites →https://doi.org/10.1021/ci00020a032openalex-snapshot
Prediction of boiling points and critical temperatures of industrially important organic compounds from molecular structure
inferredcites →https://doi.org/10.1021/ci00022a009openalex-snapshot
Evolutionary Programming Applied to the Development of Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
inferredcites →https://doi.org/10.1021/ci00023a010openalex-snapshot
Prediction of Normal Boiling Points of Hydrocarbons from Molecular Structure
inferredcites →https://doi.org/10.1021/ci00027a008openalex-snapshot
Prediction of Normal Boiling Points for a Diverse Set of Industrially Important Organic Compounds from Molecular Structure
inferredcites →https://doi.org/10.1021/ci00027a018openalex-snapshot
Prediction of Chromatographic Retention Values (RM) and Partition Coefficients (log Poct) Using a Combination of Semiempirical Self-Consistent Reaction Field Calculations and Neural Networks
inferredcites →https://doi.org/10.1021/ci00063a006openalex-snapshot
Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics
inferredcites →https://doi.org/10.1021/ci00063a007openalex-snapshot
Review of ring perception algorithms for chemical graphs
inferredcites →https://doi.org/10.1021/ci9501507openalex-snapshot
Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure−Property Relationship
inferredcites →https://doi.org/10.1021/ci950156wopenalex-snapshot
Prediction of Polymer Glass Transition Temperatures Using a General Quantitative Structure−Property Relationship Treatment
inferredcites →https://doi.org/10.1021/ci960024iopenalex-snapshot
A Comparative Study of Topological and Geometrical Parameters in Estimating Normal Boiling Point and Octanol/Water Partition Coefficient
inferredcites →https://doi.org/10.1021/ci960028nopenalex-snapshot
Assessment of n-Octanol/Water Partition Coefficient: When Is the Assessment Reliable?
inferredcites →https://doi.org/10.1021/ci960081bopenalex-snapshot
A QSPR Study of the Solubility of Gases and Vapors in Water
inferredcites →https://doi.org/10.1021/ci960107zopenalex-snapshot
Neural Network−Topological Indices Approach to the Prediction of Properties of Alkene
inferredcites →https://doi.org/10.1021/ci960168xopenalex-snapshot
From Chemical Topology to 3D Geometry
inferredcites →https://doi.org/10.1021/ci960169popenalex-snapshot
A New Atom-Additive Method for Calculating Partition Coefficients
inferredcites →https://doi.org/10.1021/ci960175lopenalex-snapshot
Prediction of Autoignition Temperatures of Organic Compounds from Molecular Structure
inferredcites →https://doi.org/10.1021/ci960176dopenalex-snapshot
Use of Topostructural, Topochemical, and Geometric Parameters in the Prediction of Vapor Pressure: A Hierarchical QSAR Approach
inferredcites →https://doi.org/10.1021/ci960375xopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci970011kopenalex-snapshot
QSPR Treatment of the Unified Nonspecific Solvent Polarity Scale
inferredcites →https://doi.org/10.1021/ci970027aopenalex-snapshot
Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach
inferredcites →https://doi.org/10.1021/ci970029vopenalex-snapshot
Normal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure−Property Relationship
inferredcites →https://doi.org/10.1021/ci9700438openalex-snapshot
Correlation of the Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure
inferredcites →https://doi.org/10.1021/ci9700687openalex-snapshot
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inferredcites →https://doi.org/10.1021/ci970071qopenalex-snapshot
Relationships of Critical Temperatures to Calculated Molecular Properties
inferredcites →https://doi.org/10.1021/ci970100xopenalex-snapshot
Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling
inferredcites →https://doi.org/10.1021/ci970109zopenalex-snapshot
Approach to Estimation and Prediction for Normal Boiling Point (NBP) of Alkanes Based on a Novel Molecular Distance-Edge (MDE) Vector, λ
inferredcites →https://doi.org/10.1021/ci970117fopenalex-snapshot
Prediction of Aqueous Solubility of Organic Compounds from Molecular Structure
inferredcites →https://doi.org/10.1021/ci970289copenalex-snapshot
QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors
inferredcites →https://doi.org/10.1021/ci9800054openalex-snapshot
Prediction of Critical Temperatures and Pressures of Industrially Important Organic Compounds from Molecular Structure
inferredcites →https://doi.org/10.1021/ci980022topenalex-snapshot
QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water−Air Partition Coefficients
inferredcites →https://doi.org/10.1021/ci980036zopenalex-snapshot
Prediction of Gas-Chromatographic Retention Indices Using Topological Descriptors
inferredcites →https://doi.org/10.1021/ci980087wopenalex-snapshot
Correlation and Prediction of the Refractive Indices of Polymers by QSPR
inferredcites →https://doi.org/10.1021/ci980090fopenalex-snapshot
Multivariate Regression Outperforms Several Robust Architectures of Neural Networks in QSAR Modeling
inferredcites →https://doi.org/10.1021/ci980161aopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ci980226+openalex-snapshot
A Unified Treatment of Solvent Properties
inferredcites →https://doi.org/10.1021/cr950202ropenalex-snapshot
Quantum-Chemical Descriptors in QSAR/QSPR Studies
inferredcites →https://doi.org/10.1021/es00032a012openalex-snapshot
Quantitative structure-property relationships for aqueous solubilities and Henry's law constants of polychlorinated biphenyls
inferredcites →https://doi.org/10.1021/es00032a013openalex-snapshot
On-line measurement of benzene and toluene in dilute vehicle exhaust by mass spectrometry
inferredcites →https://doi.org/10.1021/es00136a007openalex-snapshot
Relationships between octanol-water partition coefficient and aqueous solubility
inferredcites →https://doi.org/10.1021/es00136a008openalex-snapshot
Composition of fine particle regional sulfate component in Shenandoah Valley
inferredcites →https://doi.org/10.1021/es00168a014openalex-snapshot
Prediction of aqueous solubility of organic chemicals based on molecular structure
inferredcites →https://doi.org/10.1021/es00168a015openalex-snapshot
Use of electrothermal vaporization-multiple-wavelength absorption spectrometry to qualitatively screen for the presence of polycyclic aromatic hydrocarbons
inferredcites →https://doi.org/10.1021/es00176a016openalex-snapshot
QSAR model for predicting Henry's constant
inferredcites →https://doi.org/10.1021/es00176a017openalex-snapshot
Ozone fading of organic colorants: products and mechanism of the reaction of ozone with curcumin
inferredcites →https://doi.org/10.1021/es60170a013openalex-snapshot
Water solubility and octanol/water partition coefficients of organics. Limitations of the solubility-partition coefficient correlation
inferredcites →https://doi.org/10.1021/es950638oopenalex-snapshot
UNIFAC Prediction of Aqueous and Nonaqueous Solubilities of Chemicals with Environmental Interest
inferredcites →https://doi.org/10.1021/i160072a011openalex-snapshot
Solubility and Partitioning. 3. The Solubility of Halobenzenes in Water
inferredcites →https://doi.org/10.1021/ie00007a027openalex-snapshot
Estimation of autoignition temperatures of hydrocarbons, alcohols, and esters from molecular structure
inferredcites →https://doi.org/10.1021/ie00007a028openalex-snapshot
Oxidation products of methanol in chlorine dioxide production
inferredcites →https://doi.org/10.1021/ie970910yopenalex-snapshot
Application of Quantitative Structure−Performance Relationship and Neural Network Models for the Prediction of Physical Properties from Molecular Structure
inferredcites →https://doi.org/10.1021/j100139a019openalex-snapshot
Relationships of critical constants and boiling points to computed molecular surface properties
inferredcites →https://doi.org/10.1021/j100291a062openalex-snapshot
Linear solvation energy relationships. 41. Important differences between aqueous solubility relationships for aliphatic and aromatic solutes
inferredcites →https://doi.org/10.1021/j100291a064openalex-snapshot
Is quantum Monte Carlo competitive? Lithium hydride test case
inferredcites →https://doi.org/10.1021/j100329a035openalex-snapshot
Linear solvation energy relationship. 46. An improved equation for correlation and prediction of octanol/water partition coefficients of organic nonelectrolytes (including strong hydrogen bond donor solutes)
inferredcites →https://doi.org/10.1021/j100329a036openalex-snapshot
New electronegativity scale for the correlation of heats of formation. 1. Alkyl derivatives
inferredcites →https://doi.org/10.1021/j100588a008openalex-snapshot
Solubility of nonelectrolytes in polar solvents. V. Estimation of the solubility of aliphatic monofunctional compounds in water using a molecular surface area approach
inferredcites →https://doi.org/10.1021/j100588a009openalex-snapshot
Aqueous dissociation of croconic acid
inferredcites →https://doi.org/10.1021/j100663a023openalex-snapshot
Theory of hydrophobic bonding. II. Correlation of hydrocarbon solubility in water with solvent cavity surface area
inferredcites →https://doi.org/10.1021/j100663a024openalex-snapshot
Solubility study of silver halides in molten calcium nitrate tetrahydrate
inferredcites →https://doi.org/10.1021/ja00025a009openalex-snapshot
Neural network studies. 1. Estimation of the aqueous solubility of organic compounds
inferredcites →https://doi.org/10.1021/ja00025a010openalex-snapshot
Computational studies on FK506: conformational search and molecular dynamics simulation in water
inferredcites →https://doi.org/10.1021/ja00193a003openalex-snapshot
A new method for the estimation of partition coefficient
inferredcites →https://doi.org/10.1021/ja00460a031openalex-snapshot
The solvatochromic comparison method. 6. The .pi.* scale of solvent polarities
inferredcites →https://doi.org/10.1021/ja00460a032openalex-snapshot
A 1,3-hydride shift in the rearrangement of (1-phenylallyl)oxyacetic acid to 2-ethyl-2-phenyl-1,3-dioxolan-4-one
inferredcites →https://doi.org/10.1021/ja01077a028openalex-snapshot
A New Substituent Constant, π, Derived from Partition Coefficients
inferredcites →https://doi.org/10.1021/ja01077a029openalex-snapshot
A Correlation of Chemical Shifts with Inductive Effect Parameters
inferredcites →https://doi.org/10.1021/ja01193a005openalex-snapshot
Structural Determination of Paraffin Boiling Points
inferredcites →https://doi.org/10.1021/ja01193a006openalex-snapshot
Raman Spectra of Aqueous Solutions of Potassium Thiocyanate
inferredcites →https://doi.org/10.1021/je60081a021openalex-snapshot
Solubilities and partitioning. 2. Relationships between aqueous solubilities, partition coefficients, and molecular surface areas of rigid aromatic hydrocarbons
inferredcites →https://doi.org/10.1021/jo00077a028openalex-snapshot
Octanol/water partition coefficients expressed in terms of solute molecular surface areas and electrostatic potentials
inferredcites →https://doi.org/10.1021/jo00165a018openalex-snapshot
Linear solvation energy relationships. 23. A comprehensive collection of the solvatochromic parameters, .pi.*, .alpha., and .beta., and some methods for simplifying the generalized solvatochromic equation
inferredcites →https://doi.org/10.1021/jo00165a019openalex-snapshot
Reaction of triflates with potassium diethyl phosphite. Formation of phosphate esters
inferredcites →https://doi.org/10.1021/jo00891a006openalex-snapshot
Structural effects on rates and equilibriums. XIX. Intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions
inferredcites →https://doi.org/10.1021/jo00891a007openalex-snapshot
Ranking of strong acids via a new selectivity parameter. I
inferredcites →https://doi.org/10.1021/jo01265a071openalex-snapshot
Linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids
inferredcites →https://doi.org/10.1021/jp953224qopenalex-snapshot
Correlation of Boiling Points with Molecular Structure. 1. A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics
inferredcites →https://doi.org/10.1021/jp9638503openalex-snapshot
Molecular Size Based Approach To Estimate Partition Properties for Organic Solutes
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inferred← citeshttps://doi.org/10.2139/ssrn.4879946openalex-extracted
Structure-Property Correlations in Nonlinear Optical Heterocyclic Chalcone Derivatives
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inferred← citeshttps://doi.org/10.1002/aic.12007openalex-snapshot
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A novel method for predicting the flash points of organosilicon compounds from molecular structures
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A Novel MHDV Descriptor for Dipeptide QSAR Studies
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QSAR Studies on Dipeptides Based on a Combinatorial MHDV‐GA‐MLR Method
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Polyurethanes synthetized with polyols of distinct molar masses: Use of the artificial neural network for prediction of degree of polymerization
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QSPR Study for Estimation of Density of Some Aromatic Explosives by Multiple Linear Regression Approach
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Asymmetric Catalytic Ketone Hydrogenation: Relating Substrate Structure and Product Enantiomeric Excess Using QSPR
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Combination of Fragmental and Topological Descriptors for QSPR Estimations of Boiling Temperature
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Support Vector Machine-based QSPR for the Prediction of Van der Waals' Constants
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Antibacterial Activities of Carbapenem Derivatives and Quantitative Structure–Activity Relationship for Drug Design
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Computational Models Supporting Lead Optimization in Drug Discovery
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Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective
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The Potential of Essential Oils as Topical Antimicrobial Agents in the Age of Artificial Intelligence
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Semi-empirical topological index: a tool for QSPR/QSAR studies
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Novel distance-based atom-type topological indices DAI for QSPR/QSAR studies of alcohols
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QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors
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QSPR modeling of detonation parameters and sensitivity of some energetic materials: DFT vs. PM3 calculations
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Electrochemical and QSPR studies of several hydroxy- and amino-polysubstituted benzenes constituents of useful compounds
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On the Randić Index of Quasi-tree Graphs
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Application to QSAR studies of 2-furylethylene derivatives
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Determination of Abraham Model Solute Descriptors for N-Hydroxyphthalimide: An Organic Compound Having a N-Hydroxy (N–OH) Functional Group
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The Use of IR Spectra for Estimating the Boiling Points and Molecular Weights of Monohydric Aliphatic Alcohols
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The Use of Mass Spectra for Estimating the Melting Points of Esters
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Correlations of limiting oxygen index with structural polyphosphoester features by QSPR approaches
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Optimizing nonlinear optical activity in heterocyclic chalcone derivatives: impact of fused ring and substituent effects
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Face Index of Silicon Carbide Structures: An Alternative Approach
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Properties of real fluids in critical region: third virial coefficient
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QSPR study of charge–transfer complexes of some organic donors with p-chloranil using PLSR and MLR
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Quantitative Structure–Retention Relationships
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Quantum Chemical‐QSPR Estimation of the Acidities and Basicities of Organic Compounds
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Empirical and Physics-Based Calculations of Physical–Chemical Properties
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Column classification and structure-retention relationships
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Six-membered O-polyheterocycles: Cyclization of ene and OH moieties
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Synthesis of pyrans and benzopyrans
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Empirical and physics-based calculations of physical-chemical properties
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Applications of Topological Indices in the Property/Bioactivity/Toxicity Prediction of Chemicals
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Wavelet neural network-based QSPR for prediction of critical micelle concentration of Gemini surfactants
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Prediction of retention time of a variety of volatile organic compounds based on the heuristic method and support vector machine
inferred← citeshttps://doi.org/10.1016/j.aca.2005.04.006openalex-snapshot
Study of quantitative structure–mobility relationship of the peptides based on the structural descriptors and support vector machines
inferred← citeshttps://doi.org/10.1016/j.aca.2007.06.055openalex-snapshot
Quantitative structure–property relationship studies for collision cross sections of 579 singly protonated peptides based on a novel descriptor as molecular graph fingerprint (MoGF)
inferred← citeshttps://doi.org/10.1016/j.aca.2008.02.037openalex-snapshot
Quantitative structure–property relationship study for estimation of quantitative calibration factors of some organic compounds in gas chromatography
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Determination of solute descriptors by chromatographic methods
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Gas chromatographic retention index as a basis for predicting evaporation rates of complex mixtures
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Molecular polarizability as a single-parameter predictor of vapour pressures and octanol–air partitioning coefficients of non-polar compounds: a priori approach and results
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QSAR modeling of globulin binding affinity of corticosteroids using AM1 calculations
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Synthesis, antimicrobial, and QSAR studies of substituted benzamides
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Quantitative structure property relationship modeling of excipient properties for prediction of formulation characteristics
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Prediction of gas chromatographic retention times and indices of sulfur compounds in light cycle oil
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QSPR with extended topochemical atom (ETA) indices, 3: Modeling of critical micelle concentration of cationic surfactants
inferred← citeshttps://doi.org/10.1016/j.ces.2012.10.002openalex-snapshot
QSPR with extended topochemical atom (ETA) indices: Exploring effects of hydrophobicity, branching and electronic parameters on logCMC values of anionic surfactants
inferred← citeshttps://doi.org/10.1016/j.chemolab.2006.10.002openalex-snapshot
Three dimensional holographic vector of atomic interaction field (3D-HoVAIF)
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2008.04.020openalex-snapshot
Quantitative structure–property relationships for octanol–water partition coefficients of polybrominated diphenyl ethers
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2008.04.049openalex-snapshot
Prediction of molecular diffusivity of pure components into air: A QSPR approach
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2014.05.020openalex-snapshot
TyPol – A new methodology for organic compounds clustering based on their molecular characteristics and environmental behavior
inferred← citeshttps://doi.org/10.1016/j.chroma.2007.12.080openalex-snapshot
Quantitative structure–retention (property) relationships in micellar electrokinetic chromatography
inferred← citeshttps://doi.org/10.1016/j.chroma.2013.05.045openalex-snapshot
Estimation of the environmental properties of compounds from chromatographic measurements and the solvation parameter model
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Evaluation of the solvation parameter model as a quantitative structure-retention relationship model for gas and liquid chromatography
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Solvent molecular descriptors on poly(d, l-lactide-co-glycolide) particle size in emulsification–diffusion process
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QSER study for half wave potential of some PAHs
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A novel quantitative structure–activity relationship method to predict the affinities of MT3 melatonin binding site
inferred← citeshttps://doi.org/10.1016/j.fluid.2007.09.022openalex-snapshot
QSPR prediction of N-boiling point and critical properties of organic compounds and comparison with a group-contribution method
inferred← citeshttps://doi.org/10.1016/j.fluid.2010.07.014openalex-snapshot
Predictive correlations based on large experimental datasets: Critical constants for pure compounds
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A new strategy of characterizing hydrocarbon fuels using FTIR spectra and generalized linear model with grouped-Lasso regularization
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Mining of the chemical information in GRID environment
inferred← citeshttps://doi.org/10.1016/j.jcis.2003.09.026openalex-snapshot
Predicting second gas–solid virial coefficients using calculated molecular properties on various carbon surfaces
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A never-ending search for the truth: Thermodynamics in the uncertain era of the internet
inferred← citeshttps://doi.org/10.1016/j.jeurceramsoc.2006.04.067openalex-snapshot
Density of multicomponent silica-based potential bioglasses: Quantitative structure-property relationships (QSPR) analysis
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2009.02.122openalex-snapshot
A novel QSPR model for prediction of lower flammability limits of organic compounds based on support vector machine
inferred← citeshttps://doi.org/10.1016/j.jlp.2010.11.001openalex-snapshot
Predicting the net heat of combustion of organic compounds from molecular structures based on ant colony optimization
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.11.007openalex-snapshot
Three-dimensional holographic vector of atomic interaction field for quantitative structure–activity relationship of Aza-bioisosteres of anthrapyrazoles (Aza-APs)
inferred← citeshttps://doi.org/10.1016/j.jmgm.2024.108757openalex-snapshot
QSPR for the prediction of critical micelle concentration of different classes of surfactants using machine learning algorithms
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2008.01.021openalex-snapshot
Estimation of enthalpies of formation of organometallic compounds from their molecular structures
inferred← citeshttps://doi.org/10.1016/j.jpba.2022.115065openalex-snapshot
Insights on thermodynamic thermal properties and infrared spectroscopic band assignments of gallic acid
inferred← citeshttps://doi.org/10.1016/j.molliq.2010.04.013openalex-snapshot
Application of QSPR-MLR methodology to solvatochromic behavior of quinoline in binary solvent HBD/DMF mixtures
inferred← citeshttps://doi.org/10.1016/j.molliq.2015.08.037openalex-snapshot
Estimation of thermal conductivity of ionic liquids using quantitative structure–property relationship calculations
inferred← citeshttps://doi.org/10.1016/j.molstruc.2011.04.012openalex-snapshot
Prediction of protein 13Cα NMR chemical shifts using a combination scheme of statistical modeling and quantum-mechanical analysis
inferred← citeshttps://doi.org/10.1016/j.orgel.2009.07.017openalex-snapshot
Ruthenium complex-cored dendrimers: Shedding light on efficiency trade-offs in dye-sensitised solar cells
inferred← citeshttps://doi.org/10.1016/j.petrol.2003.09.001openalex-snapshot
Prediction of plugging effect of biopolymers using their glass transition temperatures
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2022.159448openalex-snapshot
Multiple machine learning algorithms assisted QSPR models for aqueous solubility: Comprehensive assessment with CRITIC-TOPSIS
inferred← citeshttps://doi.org/10.1016/j.seppur.2009.11.011openalex-snapshot
Chemometric methods for description and analysis of membrane phenomena. I. Effect of organic solvent on pertraction of benzoic acid
inferred← citeshttps://doi.org/10.1016/j.tca.2012.11.024openalex-snapshot
Publicly available models to predict normal boiling point of organic compounds
inferred← citeshttps://doi.org/10.1016/j.tetlet.2012.03.051openalex-snapshot
A mild and expeditious synthesis of amides from aldehydes using bio glycerol-based carbon as a recyclable catalyst
inferred← citeshttps://doi.org/10.1016/j.theochem.2004.08.039openalex-snapshot
Estimation of critical micelle concentration of anionic surfactants with QSPR approach
inferred← citeshttps://doi.org/10.1016/j.theochem.2005.02.033openalex-snapshot
Quantitative structure-property relationships to estimate nematic transition temperatures in thermotropic liquid crystals
inferred← citeshttps://doi.org/10.1016/j.trac.2005.03.013openalex-snapshot
Identification of chemical compounds
inferred← citeshttps://doi.org/10.1016/s0043-1354(01)00532-2openalex-snapshot
Prediction and application in QSPR of aqueous solubility of sulfur-containing aromatic esters using GA-based MLR with quantum descriptors
inferred← citeshttps://doi.org/10.1016/s0045-6535(02)00103-0openalex-snapshot
Quantitative structure–property relationships for octanol–air partition coefficients of polychlorinated biphenyls
inferred← citeshttps://doi.org/10.1016/s0097-8485(02)00017-7openalex-snapshot
Quantitative structure-property relationships for octanol–air partition coefficients of polychlorinated naphthalenes, chlorobenzenes and p,p′-DDT
inferred← citeshttps://doi.org/10.1016/s0169-409x(03)00117-0openalex-snapshot
Prediction of physicochemical properties based on neural network modelling
inferred← citeshttps://doi.org/10.1016/s0169-7439(02)00017-5openalex-snapshot
Radial basis function neural network-based QSPR for the prediction of critical temperature
inferred← citeshttps://doi.org/10.1016/s0169-7439(03)00004-2openalex-snapshot
Atom-type-based AI topological descriptors for quantitative structure–retention index correlations of aldehydes and ketones
inferred← citeshttps://doi.org/10.1016/s0960-894x(00)00172-4openalex-snapshot
Prediction of drug solubility from Monte Carlo simulations
inferred← citeshttps://doi.org/10.1016/s0960-894x(02)00741-2openalex-snapshot
Six-membered cyclic ureas as HIV-1 protease inhibitors: A QSAR study based on CODESSA PRO approach
inferred← citeshttps://doi.org/10.1016/s0968-0896(03)00461-9openalex-snapshot
Study of the binding affinity for corticosteroid-binding globulin (CBG) using the electron topological method (ETM) as three-dimensional quantitative structure–activity relationship (3D QSAR)
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b01429openalex-snapshot
Odd–Even Structural Sensitivity on Dynamics in Network-Forming Ionic Liquids
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.5c02343openalex-snapshot
Machine Learning Applications for Predicting Fuel Ignition and Flame Properties: Current Status and Future Perspectives
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.8b00470openalex-snapshot
Correlating Asphaltene Dimerization with Its Molecular Structure by Potential of Mean Force Calculation and Data Mining
inferred← citeshttps://doi.org/10.1021/acs.iecr.3c02305openalex-snapshot
A Systematic Review on Intensifications of Artificial Intelligence Assisted Green Solvent Development
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00745openalex-snapshot
Developing Hybrid Machine Learning Frameworks for Polymer Property Prediction Based on Composition and Sequence Features
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b06066openalex-snapshot
A Comprehensive Topological Analysis on a New Bromine-Chalcone with Potential Nonlinear Optical Properties
inferred← citeshttps://doi.org/10.1021/acs.jpcb.3c00475openalex-snapshot
Tuning Fluorination of Carbonates for Lithium-Ion Batteries: A Theoretical Study
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c00756openalex-snapshot
Prediction and Interpretability Study of the Glass Transition Temperature of Polyimide Based on Machine Learning with Quantitative Structure–Property Relationship ( T g -QSPR)
inferred← citeshttps://doi.org/10.1021/acs.jpcb.8b10134openalex-snapshot
Transfer Free Energies and Partitioning of Small Molecules in Collapsed PNIPAM Polymers
inferred← citeshttps://doi.org/10.1021/acsaem.8b00708openalex-snapshot
Quantitative Nano-Structure–Property Relationships for the Nanoporous Carbon: Predicting the Performance of Energy Storage Materials
inferred← citeshttps://doi.org/10.1021/acsomega.1c04826openalex-snapshot
Design of Experimental Conditions with Machine Learning for Collaborative Organic Synthesis Reactions Using Transition-Metal Catalysts
inferred← citeshttps://doi.org/10.1021/acsomega.6c04687openalex-snapshot
Green Synthesis, Characterization, and the Prediction of Its Thermochemical Properties of the Isomers 3,4- and 3,5-Bis(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)benzoic Acid
inferred← citeshttps://doi.org/10.1021/ci0000528openalex-snapshot
QSRR Correlation of Free-Radical Polymerization Chain-Transfer Constants for Styrene
inferred← citeshttps://doi.org/10.1021/ci000124vopenalex-snapshot
Correlation of the Solubilities of Gases and Vapors in Methanol and Ethanol with Their Molecular Structures
inferred← citeshttps://doi.org/10.1021/ci000126fopenalex-snapshot
Prediction of Mutagenicity of Aromatic and Heteroaromatic Amines from Structure: A Hierarchical QSAR Approach
inferred← citeshttps://doi.org/10.1021/ci000134wopenalex-snapshot
Interpretation of Quantitative Structure−Property and −Activity Relationships
inferred← citeshttps://doi.org/10.1021/ci000139topenalex-snapshot
Prediction of Surface Tension, Viscosity, and Thermal Conductivity for Common Organic Solvents Using Quantitative Structure−Property Relationships
inferred← citeshttps://doi.org/10.1021/ci0003350openalex-snapshot
QSAR Study of Steroid Benchmark and Dipeptides Based on MEDV-13
inferred← citeshttps://doi.org/10.1021/ci000458kopenalex-snapshot
A QSPR Study of the 31P NMR Chemical Shifts of Phosphines
inferred← citeshttps://doi.org/10.1021/ci0100402openalex-snapshot
Combination of 2D-, 3D-Connectivity and Quantum Chemical Descriptors in QSPR. Complexation of α- and β-Cyclodextrin with Benzene Derivatives
inferred← citeshttps://doi.org/10.1021/ci0100494openalex-snapshot
Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program
inferred← citeshttps://doi.org/10.1021/ci0100503openalex-snapshot
QSPR Correlation of the Melting Point for Pyridinium Bromides, Potential Ionic Liquids
inferred← citeshttps://doi.org/10.1021/ci010116uopenalex-snapshot
Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure−Property Relationships
inferred← citeshttps://doi.org/10.1021/ci0101206openalex-snapshot
On the Calculation of Henry's Law Constants of Chlorinated Benzenes in Water from Semiempirical Quantum Chemical Methods
inferred← citeshttps://doi.org/10.1021/ci010245aopenalex-snapshot
Combined MEDV-GA-MLR Method for QSAR of Three Panels of Steroids, Dipeptides, and COX-2 Inhibitors
inferred← citeshttps://doi.org/10.1021/ci0103222openalex-snapshot
A Temperature-Dependent Quantum Mechanical/Neural Net Model for Vapor Pressure
inferred← citeshttps://doi.org/10.1021/ci010335fopenalex-snapshot
A General QSPR Treatment for Dielectric Constants of Organic Compounds
inferred← citeshttps://doi.org/10.1021/ci010368vopenalex-snapshot
Prediction ofn-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State Indices
inferred← citeshttps://doi.org/10.1021/ci020020fopenalex-snapshot
The Nonpolar Resonance Effects and the Non-Hammett Behaviors
inferred← citeshttps://doi.org/10.1021/ci025530oopenalex-snapshot
A Comparison between the Two General Sets of Linear Free Energy Descriptors of Abraham and Klamt
inferred← citeshttps://doi.org/10.1021/ci025632eopenalex-snapshot
A QSPR Study of O−H Bond Dissociation Energy in Phenols
inferred← citeshttps://doi.org/10.1021/ci0340660openalex-snapshot
A QSPR Study of the p Solute Polarity Parameter to Estimate Retention in HPLC
inferred← citeshttps://doi.org/10.1021/ci0340761openalex-snapshot
Comparative Molecular Surface Analysis (CoMSA) for Modeling Dye−Fiber Affinities of the Azo and Anthraquinone Dyes
inferred← citeshttps://doi.org/10.1021/ci034120copenalex-snapshot
A General Treatment of Solubility. 1. The QSPR Correlation of Solvation Free Energies of Single Solutes in Series of Solvents
inferred← citeshttps://doi.org/10.1021/ci034122xopenalex-snapshot
A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents
inferred← citeshttps://doi.org/10.1021/ci034190jopenalex-snapshot
Quantitative Structure−Property Relationship Modeling of β-Cyclodextrin Complexation Free Energies
inferred← citeshttps://doi.org/10.1021/ci034274sopenalex-snapshot
On the Aggregation State and QSPR Models. The Solubility of Herbicides as a Case Study
inferred← citeshttps://doi.org/10.1021/ci0342932openalex-snapshot
Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds
inferred← citeshttps://doi.org/10.1021/ci0498362openalex-snapshot
Determination of Lithium Cation Basicity from Molecular Structure
inferred← citeshttps://doi.org/10.1021/ci049943wopenalex-snapshot
Determination of Abraham Solute Parameters from Molecular Structure
inferred← citeshttps://doi.org/10.1021/ci049965iopenalex-snapshot
Comparative Study of QSAR/QSPR Correlations Using Support Vector Machines, Radial Basis Function Neural Networks, and Multiple Linear Regression
inferred← citeshttps://doi.org/10.1021/ci049976bopenalex-snapshot
“In Silico” Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands: QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental Tests
inferred← citeshttps://doi.org/10.1021/ci0503762openalex-snapshot
Model Selection Based on Structural Similarity−Method Description and Application to Water Solubility Prediction
inferred← citeshttps://doi.org/10.1021/ci1000828openalex-snapshot
A General Treatment of Solubility 4. Description and Analysis of a PCA Model for Ostwald Solubility Coefficients
inferred← citeshttps://doi.org/10.1021/ci500110vopenalex-snapshot
Structural Similarity Based Kriging for Quantitative Structure Activity and Property Relationship Modeling
inferred← citeshttps://doi.org/10.1021/ci800323qopenalex-snapshot
New Developments in Hydrogen Bonding Acidity and Basicity of Small Organic Molecules for the Prediction of Physical and ADMET Properties. Part 2. The Universal Solvation Equation
inferred← citeshttps://doi.org/10.1021/cr0306790openalex-snapshot
Aromaticity as a Cornerstone of Heterocyclic Chemistry
inferred← citeshttps://doi.org/10.1021/cr900238dopenalex-snapshot
Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction
inferred← citeshttps://doi.org/10.1021/ef040033qopenalex-snapshot
How Chemical Structure Determines Physical, Chemical, and Technological Properties: An Overview Illustrating the Potential of Quantitative Structure−Property Relationships for Fuels Science
inferred← citeshttps://doi.org/10.1021/ie0008068openalex-snapshot
A Fuzzy ARTMAP-Based Quantitative Structure−Property Relationship (QSPR) for Predicting Physical Properties of Organic Compounds
inferred← citeshttps://doi.org/10.1021/ie801212aopenalex-snapshot
Estimation of Aniline Point Temperature of Pure Hydrocarbons: A Quantitative Structure−Property Relationship Approach
inferred← citeshttps://doi.org/10.1021/ie9000794openalex-snapshot
QSPR Flash Point Prediction of Solvents Using Topological Indices for Application in Computer Aided Molecular Design
inferred← citeshttps://doi.org/10.1021/ie900193ropenalex-snapshot
Prediction of the Upper Flammability Limits of Organic Compounds from Molecular Structures
inferred← citeshttps://doi.org/10.1021/je0255372openalex-snapshot
Use of the DIPPR Database for Development of QSPR Correlations: Normal Boiling Point
inferred← citeshttps://doi.org/10.1021/jo0011843openalex-snapshot
A QSRR Treatment of Solvent Effects on the Decarboxylation of 6-Nitrobenzisoxazole-3-carboxylates Employing Molecular Descriptors
inferred← citeshttps://doi.org/10.1021/jp025984oopenalex-snapshot
A Quantitative Structure−Property Relationship Analysis of logP for Disubstituted Benzenes
inferred← citeshttps://doi.org/10.1021/jp046631nopenalex-snapshot
Qualitative and Quantitative Structure−Property Relationships Analysis of Multicomponent Potential Bioglasses
inferred← citeshttps://doi.org/10.1021/jp071679xopenalex-snapshot
QSPR Modeling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n -Heptane
inferred← citeshttps://doi.org/10.1021/jp105687zopenalex-snapshot
New Type II Catechol-Thiophene Sensitizers for Dye-Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1021/jp810391zopenalex-snapshot
Quantitative Structure−Property Relationship Estimation of Cation Binding Affinity of the Common Amino Acids
inferred← citeshttps://doi.org/10.1023/a:1012976623974openalex-snapshot
Prediction of Physical Properties of Organic Compounds Using Artificial Neural Networks within the Substructure Approach
inferred← citeshttps://doi.org/10.1023/a:1022467508832openalex-snapshot
Artificial neural network and fragmental approach in prediction of physicochemical properties of organic compounds
inferred← citeshttps://doi.org/10.1039/b917343aopenalex-snapshot
Substituent effects on the aromaticity of carbocyclic five-membered rings
inferred← citeshttps://doi.org/10.1039/c6mb00577bopenalex-snapshot
Identification of potential CCR5 inhibitors through pharmacophore-based virtual screening, molecular dynamics simulation and binding free energy analysis
inferred← citeshttps://doi.org/10.1039/c6ra03743gopenalex-snapshot
Discovery of vascular endothelial growth factor receptor tyrosine kinase inhibitors by quantitative structure–activity relationships, molecular dynamics simulation and free energy calculation
inferred← citeshttps://doi.org/10.1039/c7nj05190eopenalex-snapshot
Quantitative structure–property relationship modeling for the prediction of hydrophilic drug entrapment in liposomes for lung targeted delivery
inferred← citeshttps://doi.org/10.1080/08927020600932793openalex-snapshot
Towards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/08927020802512203openalex-snapshot
Quantitative structure–mobility relationship studies of dipeptides in capillary zone electrophoresis using three-dimensional holographic vector of atomic interaction field
inferred← citeshttps://doi.org/10.1080/10406638.2015.1099552openalex-snapshot
Functionalized Nano Graphene Platelets as Green Catalyst to Synthesize New and Known Benzoyl-1,4-diazanaphthalene and Study of Their Local Aromaticity
inferred← citeshttps://doi.org/10.1080/10629360290002776openalex-snapshot
Structure-water solubility modeling of aliphatic alcohols using the weighted path numbers
inferred← citeshttps://doi.org/10.1080/10629360410001665857openalex-snapshot
Data evaluations and quantitative predictive models for vapor pressures of polycyclic aromatic hydrocarbons at different temperatures
inferred← citeshttps://doi.org/10.1080/1062936x.2015.1095239openalex-snapshot
Predicting normal densities of amines using quantitative structure-property relationship (QSPR)
inferred← citeshttps://doi.org/10.1080/10643389.2014.955627openalex-snapshot
Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review
inferred← citeshttps://doi.org/10.1080/10826070802129001openalex-snapshot
Review of QSPR Modeling of Mobilities of Peptides in Capillary Zone Electrophoresis
inferred← citeshttps://doi.org/10.1080/22297928.2016.1209430openalex-snapshot
Quantitative Structure-Property Relationship Study to Predict the Retention Times of Some Volatile Compounds in Rosé Wines
inferred← citeshttps://doi.org/10.1088/1674-0068/22/01/19-26openalex-snapshot
Neural Network Based on Quantum Chemistry for Predicting Melting Point of Organic Compounds
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