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Traditional topological indexes vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/j.1538-7305.1948.tb01338.xopenalex-snapshot
A Mathematical Theory of Communication
inferredcites →https://doi.org/10.1002/jcc.540100311openalex-snapshot
Algorithm for rapid calculation of excluded volume of large molecules
inferredcites →https://doi.org/10.1007/bf02265531openalex-snapshot
A relationship between the retention indices on nematic and isotropic phases and the shape of polycyclic aromatic hydrocarbons
inferredcites →https://doi.org/10.1016/0025-5564(78)90060-3openalex-snapshot
Topological information content of genetic molecules—I.
inferredcites →https://doi.org/10.1016/s0003-2670(00)82801-9openalex-snapshot
Descriptions of molecular shape applied in studies of structure/activity and structure/property relationships
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/10.1021/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/ar50020a002openalex-snapshot
Quantitative approach to biochemical structure-activity relationships
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/ci00005a018openalex-snapshot
Computer-assisted study of the relationship between molecular structure and surface tension of organic compounds
inferredcites →https://doi.org/10.1021/ci00007a010openalex-snapshot
Correlations between chemical structure and normal boiling points of halogenated alkanes C1-C4
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/ci00008a009openalex-snapshot
Computer-assisted prediction of normal boiling points of pyrans and pyrroles
inferredcites →https://doi.org/10.1021/ci00011a015openalex-snapshot
Rapid conversion of molecular graphs to three-dimensional representation using the MOLGEO program
inferredcites →https://doi.org/10.1021/ci00047a033openalex-snapshot
Applications of graph theory in chemistry
inferredcites →https://doi.org/10.1021/cr00006a001openalex-snapshot
QSAR (quantitative structure-activity relationship) studies on local anesthetics
inferredcites →https://doi.org/10.1021/ja00856a001openalex-snapshot
Characterization of molecular branching
inferredcites →https://doi.org/10.1021/ja01193a005openalex-snapshot
Structural Determination of Paraffin Boiling Points
inferredcites →https://doi.org/10.1021/jm00177a020openalex-snapshot
Structure-taste relationship of perillartine and nitro- and cyanoaniline derivatives
inferredcites →https://doi.org/10.1021/jm00299a036openalex-snapshot
Role of the benzyl moiety in biochemical and pharmacological processes
inferredcites →https://doi.org/10.1063/1.3067010openalex-snapshot
The Mathematical Theory of Communication
inferredcites →https://doi.org/10.1070/rc1988v057n03abeh003344openalex-snapshot
Topological Indices in Organic Chemistry
inferredcites →https://doi.org/10.1248/cpb.39.1736openalex-snapshot
Quantitative Structure-Activity Relationship of Catechol Derivatives Inhibiting 5-Lipoxygenase.
inferredcites →https://doi.org/10.3891/acta.chem.scand.42b-0145openalex-snapshot
Principal Properties for Synthetic Screening: Ketones and Aldehydes.
inferredcites →https://doi.org/10.3891/acta.chem.scand.42b-0157openalex-snapshot
Principal Properties for Synthetic Screening: Amines.
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Using theoretical descriptors in linear free energy relationships: characterizing several polarity, acid and basicity scales
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Quantitative Structure–Activity Relationships and Computational Methods in Drug Discovery
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Quantitative Structure–Activity Relationships and Computational Methods in Drug Discovery
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Quantitative Structure‐Activity Relationships and Computational Methods in Drug Discovery
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Quantum‐Chemical Descriptors in QSAR/QSPR Modeling: Achievements, Perspectives and Trends
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Advances in the Application of In Silico ADMET Models – An Industry Perspective
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Interpretable Machine Learning for Investigating the Molecular Mechanisms Governing the Transparency of Colorless Transparent Polyimide for OLED Cover Windows
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A QSPR Study on the GC Retention Times of a Series of Fatty, Dicarboxylic and Amino Acids by MLR and ANN
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Models for Prediction of V600EBRAF and Melanoma Cells Growth Inhibitory Activities of Pyridoimidazolones
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Halogens in Molecular Structure—Property Relationships
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Prediction of antibacterial compounds by machine learning approaches
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In silico prediction and screening of γ‐secretase inhibitors by molecular descriptors and machine learning methods
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Relations frequency hypermatrices in mutual, conditional, and joint entropy‐based information indices
inferred← citeshttps://doi.org/10.1002/jps.10214openalex-snapshot
Quantitative structure/property relationship analysis of Caco‐2 permeability using a genetic algorithm‐based partial least squares method
inferred← citeshttps://doi.org/10.1002/jps.20220openalex-snapshot
Two‐ and three‐dimensional QSAR of carrier‐mediated transport of β‐lactam antibiotics in Caco‐2 cells
inferred← citeshttps://doi.org/10.1002/jps.20634openalex-snapshot
Estimation of Melting Points of Organic Compounds-II
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Discrete Derivatives for Atom‐Pairs as a Novel Graph‐Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases
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Proteomics, networks and connectivity indices
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The link between the ionization potential and heat of formation for organic homologous compounds
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Computer Generation of Caged Frameworks which can be used as synthons for creating high‐energetic materials
inferred← citeshttps://doi.org/10.1002/prep.19950200309openalex-snapshot
Computer‐Assisted Prediction of Novel Target High‐Energy Compounds
inferred← citeshttps://doi.org/10.1002/ps.4850openalex-snapshot
Quantitative structure–activity relationship (QSAR) analysis of plant‐derived compounds with larvicidal activity against Zika Aedes aegypti (Diptera: Culicidae) vector using freely available descriptors
inferred← citeshttps://doi.org/10.1002/qsar.200530145openalex-snapshot
Simultaneous Modeling of the Kovats Retention Indices on Phenyl OV Stationary Phases with Different Polarity using MLR and ANN
inferred← citeshttps://doi.org/10.1002/qsar.200530869openalex-snapshot
Quantitative Structure‐Retention Relationships (QSRR) of Some CNS Agents Studied on DB‐5 and DB‐17 Phases in Gas Chromatography
inferred← citeshttps://doi.org/10.1002/qua.22392openalex-snapshot
Bond‐extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small‐medium size organic compounds
inferred← citeshttps://doi.org/10.1002/qua.22731openalex-snapshot
Quantitative structure property relationships to evaluate the photosensitizing capability in porphyrins and chlorins
inferred← citeshttps://doi.org/10.1002/qua.27136openalex-snapshot
Linear versus cubic regression models for analyzing generalized reverse degree based topological indices of certain latest corona treatment drug molecules
inferred← citeshttps://doi.org/10.1002/qua.70264openalex-snapshot
Energy and Planarity in Boron‐Nitrogen Fulvene Isomers: A Quantum‐Chemical and QSPR Study
inferred← citeshttps://doi.org/10.1006/jmaa.2000.7243openalex-snapshot
Application of Graph Theory: Relationship of Eccentric Connectivity Index and Wiener's Index with Anti-inflammatory Activity
inferred← citeshttps://doi.org/10.1006/toxs.1998.2551openalex-snapshot
Neutrophil Activation by Polychlorinated Biphenyls: Structure–Activity Relationship
inferred← citeshttps://doi.org/10.1007/0-306-46907-3_1openalex-snapshot
From Chemical Graphs to 3D Molecular Modeling
inferred← citeshttps://doi.org/10.1007/0-306-46907-3_6openalex-snapshot
On Characterization of 3D Molecular Structure
inferred← citeshttps://doi.org/10.1007/978-3-642-32750-6_5openalex-snapshot
Biological Activity and Toxicity: A Conceptual DFT Approach
inferred← citeshttps://doi.org/10.1007/978-3-642-41827-3_5openalex-snapshot
Drug Activity Characterization Using One-Class Support Vector Machines with Counterexamples
inferred← citeshttps://doi.org/10.1007/978-981-16-5180-9_17openalex-snapshot
Quantitative Structure-Property Relationship (QSPR) Modeling Applications in Formulation Development
inferred← citeshttps://doi.org/10.1007/978-981-97-3705-5_6openalex-snapshot
Explainable Artificial Intelligence in Drug Discovery
inferred← citeshttps://doi.org/10.1007/bf01430630openalex-snapshot
Methods for calculating the enthalpies of sublimation of organic molecular crystals
inferred← citeshttps://doi.org/10.1007/bf01718702openalex-snapshot
Optimization and visualization of molecular diversity of combinatorial libraries
inferred← citeshttps://doi.org/10.1007/s00044-012-0225-5openalex-snapshot
Pro-apoptotic properties of parthenin analogs: a quantitative structure–activity relationship study
inferred← citeshttps://doi.org/10.1007/s00894-004-0231-8openalex-snapshot
Semi-empirical topological index: a tool for QSPR/QSAR studies
inferred← citeshttps://doi.org/10.1007/s00894-005-0062-2openalex-snapshot
QSPR analysis for infinite dilution activity coefficients of organic compounds
inferred← citeshttps://doi.org/10.1007/s00894-006-0134-yopenalex-snapshot
Topochemical models for the prediction of voltage-gated sodium channel binding activity of hydantoins and related non-hydantoins
inferred← citeshttps://doi.org/10.1007/s10809-005-0172-0openalex-snapshot
Prediction of GC Retention Indexes for Insect-Produced Methyl-Substituted Alkanes Using an Artificial Neural Network and Simple Structural Descriptors
inferred← citeshttps://doi.org/10.1007/s10847-006-9123-0openalex-snapshot
Topological Models for Prediction of Adductability of Branched Aliphatic Compounds in Urea
inferred← citeshttps://doi.org/10.1007/s10847-007-9345-9openalex-snapshot
Topological models for prediction of heat of decomposition of urea inclusion compounds containing aliphatic endocytes
inferred← citeshttps://doi.org/10.1007/s10910-015-0533-3openalex-snapshot
Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications
inferred← citeshttps://doi.org/10.1007/s11030-009-9121-4openalex-snapshot
A novel quantitative structure–activity relationship model for prediction of biomagnification factor of some organochlorine pollutants
inferred← citeshttps://doi.org/10.1007/s11224-017-1051-7openalex-snapshot
QSAR modeling of dihydrofolate reductase inhibitors as a therapeutic target for multiresistant bacteria
inferred← citeshttps://doi.org/10.1007/s11356-017-0315-5openalex-snapshot
The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants
inferred← citeshttps://doi.org/10.1007/s11356-019-06630-9openalex-snapshot
A non-conformational QSAR study for plant-derived larvicides against Zika Aedes aegypti L. vector
inferred← citeshttps://doi.org/10.1007/s12039-013-0410-1openalex-snapshot
Diverse models for the prediction of CDK4 inhibitory activity of substituted 4-aminomethylene isoquinoline-1, 3-diones
inferred← citeshttps://doi.org/10.1016/0009-2614(93)87094-jopenalex-snapshot
Novel molecular descriptor for structure—property studies
inferred← citeshttps://doi.org/10.1016/0021-9673(95)00942-6openalex-snapshot
Structure-retention relationships of steroid hormones in reversed-phase liquid chromatography and micellar electrokinetic capillary chromatography
inferred← citeshttps://doi.org/10.1016/b978-0-12-801505-6.00002-8openalex-snapshot
Chemical Information and Descriptors
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.04.012openalex-snapshot
Topological models for prediction of anti-inflammatory activity of N-arylanthranilic acids
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.09.034openalex-snapshot
Total and local (atom and atom type) molecular quadratic indices: significance interpretation, comparison to other molecular descriptors, and QSPR/QSAR applications
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.02.044openalex-snapshot
Theoretical analysis of the retention behavior of alcohols in gas chromatography
inferred← citeshttps://doi.org/10.1016/j.bmc.2006.05.027openalex-snapshot
QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase
inferred← citeshttps://doi.org/10.1016/j.bmc.2014.01.036openalex-snapshot
Antiprotozoan lead discovery by aligning dry and wet screening: Prediction, synthesis, and biological assay of novel quinoxalinones
inferred← citeshttps://doi.org/10.1016/j.carres.2003.09.025openalex-snapshot
QSPR models for various physical properties of carbohydrates based on molecular mechanics and quantum chemical calculations
inferred← citeshttps://doi.org/10.1016/j.chemolab.2005.10.004openalex-snapshot
QSPR modeling of thermal conductivity detection response factors for diverse organic compound
inferred← citeshttps://doi.org/10.1016/j.chemolab.2009.11.002openalex-snapshot
Prediction of the acute toxicity of chemical compounds to the fathead minnow by machine learning approaches
inferred← citeshttps://doi.org/10.1016/j.chemolab.2012.05.012openalex-snapshot
In silico identification of human pregnane X receptor activators from molecular descriptors by machine learning approaches
inferred← citeshttps://doi.org/10.1016/j.chemolab.2014.11.008openalex-snapshot
QSPR studies on refractive indices of structurally heterogeneous polymers
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2017.05.107openalex-snapshot
Ecotoxicity and QSAR studies of glycerol ethers in Daphnia magna
inferred← citeshttps://doi.org/10.1016/j.cherd.2016.10.014openalex-snapshot
Computer-aided molecular design: An introduction and review of tools, applications, and solution techniques
inferred← citeshttps://doi.org/10.1016/j.cherd.2019.12.009openalex-snapshot
QSPR study of the Henry’s law constant for heterogeneous compounds
inferred← citeshttps://doi.org/10.1016/j.chroma.2003.10.012openalex-snapshot
Prediction of relative response factors of electron-capture detection for some polychlorinated biphenyls using chemometrics
inferred← citeshttps://doi.org/10.1016/j.chroma.2011.01.037openalex-snapshot
Calibration of mass selective detector in non-target analysis of volatile organic compounds in the air
inferred← citeshttps://doi.org/10.1016/j.cis.2006.06.016openalex-snapshot
Thermodynamic and kinetic aspects of fat crystallization
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2006.02.004openalex-snapshot
Theoretical analysis on retention behavior of pigments in reversed-phase high-performance liquid chromatographic (HPLC)
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2013.01.015openalex-snapshot
In silico prediction of spleen tyrosine kinase inhibitors using machine learning approaches and an optimized molecular descriptor subset generated by recursive feature elimination method
inferred← citeshttps://doi.org/10.1016/j.cotox.2019.04.001openalex-snapshot
Estimating uncertainty in the context of new approach methodologies for potential use in chemical safety evaluation
inferred← citeshttps://doi.org/10.1016/j.cplett.2005.01.025openalex-snapshot
Variable connectivity index as a tool for solving the ‘anti-connectivity’ problem
inferred← citeshttps://doi.org/10.1016/j.cplett.2008.08.094openalex-snapshot
Atom-based non-stochastic and stochastic bilinear indices: Application to QSPR/QSAR studies of organic compounds
inferred← citeshttps://doi.org/10.1016/j.ejmech.2008.02.015openalex-snapshot
Quantitative structure–activity relationship (QSAR) of aryl alkenyl amides/imines for bacterial efflux pump inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.05.004openalex-snapshot
Quantitative structure activity relationship (QSAR) of piperine analogsfor bacterial NorA efflux pump inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.07.053openalex-snapshot
Discovery of novel anti-inflammatory drug-like compounds by aligning in silico and in vivo screening: The nitroindazolinone chemotype
inferred← citeshttps://doi.org/10.1016/j.ejps.2004.10.013openalex-snapshot
Application of graph theory: prediction of glycogen synthase kinase-3 β inhibitory activity of thiadiazolidinones as potential drugs for the treatment of Alzheimer's disease
inferred← citeshttps://doi.org/10.1016/j.enmf.2023.05.002openalex-snapshot
Identifying the determining factors of detonation properties for linear nitroaliphatics with high-throughput computation and machine learning
inferred← citeshttps://doi.org/10.1016/j.envpol.2024.124473openalex-snapshot
Application of machine learning in the study of development, behavior, nerve, and genotoxicity of zebrafish
inferred← citeshttps://doi.org/10.1016/j.envres.2026.123853openalex-snapshot
Applications of machine learning-based quantitative structure activity relationship (ML-QSAR) models in environmental science
inferred← citeshttps://doi.org/10.1016/j.fct.2026.116302openalex-snapshot
RenalTox-XAI: Applicability-domain-constrained and descriptor-guided QSAR framework for early screening and safety prioritization of drug-induced renal injury
inferred← citeshttps://doi.org/10.1016/j.fpc.2023.04.002openalex-snapshot
Searching for the analogues of 1,1-dinitro-2,2-diamino ethylene (FOX-7) by high-throughput computation and machine learning
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2005.02.012openalex-snapshot
QSPR modeling of pseudoternary microemulsions formulated employing lecithin surfactants: Application of data mining, molecular and statistical modeling
inferred← citeshttps://doi.org/10.1016/j.jinorgbio.2020.111043openalex-snapshot
Heteroleptic NiII complexes: Synthesis, structural characterization, computational studies and amoebicidal activity evaluation
inferred← citeshttps://doi.org/10.1016/j.jmgm.2004.10.003openalex-snapshot
Cluster analysis and three-dimensional QSAR studies of HIV-1 integrase inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2004.11.005openalex-snapshot
Topological models for the prediction of HIV-protease inhibitory activity of tetrahydropyrimidin-2-ones
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.05.002openalex-snapshot
QSAR study of PETT derivatives as potent HIV-1 reverse transcriptase inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.08.003openalex-snapshot
A quantum mechanical quantitative structure–property relationship study of the melting point of a variety of organosilicons
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.06.008openalex-snapshot
Discovery of new human epidermal growth factor receptor-2 (HER2) inhibitors for potential use as anticancer agents via ligand-based pharmacophore modeling
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.01.016openalex-snapshot
Topological and quantum molecular descriptors as effective tools for analyzing cytotoxic activity achieved by a series of (diselanediyldibenzene-4,1-diylnide)biscarbamate derivatives
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107751openalex-snapshot
QSAR models for the fumigant activity prediction of essential oils
inferred← citeshttps://doi.org/10.1016/j.jpba.2005.01.035openalex-snapshot
Study of probabilistic neural networks to classify the active compounds in medicinal plants
inferred← citeshttps://doi.org/10.1016/j.jscs.2023.101687openalex-snapshot
New task-specific ionic liquids as bifunctional organocatalysts; Synthesis, characterization, and computational insights
inferred← citeshttps://doi.org/10.1016/j.jssc.2024.124710openalex-snapshot
Discovery of high-energy nitro-azolo-pyridine compounds with high-throughput computation and machine learning
inferred← citeshttps://doi.org/10.1016/j.jtbi.2013.11.005openalex-snapshot
A QSPR-like model for multilocus genotype networks of Fasciola hepatica in Northwest Spain
inferred← citeshttps://doi.org/10.1016/j.memsci.2009.06.048openalex-snapshot
Artificial neural network models based on QSAR for predicting rejection of neutral organic compounds by polyamide nanofiltration and reverse osmosis membranes
inferred← citeshttps://doi.org/10.1016/j.molliq.2011.10.019openalex-snapshot
Development of a new topological index for the prediction of normal boiling point temperatures of hydrocarbons: The Fi index
inferred← citeshttps://doi.org/10.1016/j.molliq.2013.10.010openalex-snapshot
Topological investigations of excess heat capacities of binary liquid mixtures containing lactams and cycloalkanone
inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128867openalex-snapshot
Quantitative structure-property relationship of standard enthalpies of nitrogen oxides based on a MSR and LS-SVR algorithm predictions
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2021.148820openalex-snapshot
Predicting zebrafish (Danio rerio) embryo developmental toxicity through a non-conformational QSAR approach
inferred← citeshttps://doi.org/10.1016/j.talanta.2005.11.010openalex-snapshot
Prediction of selectivity coefficients of a theophylline-selective electrode using MLR and ANN
inferred← citeshttps://doi.org/10.1016/j.theochem.2006.06.041openalex-snapshot
Extending bond orbital-connection matrix method to the QSPR study of alkylbenzenes: Some thermochemical properties
inferred← citeshttps://doi.org/10.1016/j.trac.2012.09.008openalex-snapshot
Towards better understanding of feature-selection or reduction techniques for Quantitative Structure–Activity Relationship models
inferred← citeshttps://doi.org/10.1016/s0003-2670(00)00963-6openalex-snapshot
Prediction of drug transfer into human milk from theoretically derived descriptors
inferred← citeshttps://doi.org/10.1016/s0003-2670(02)00376-8openalex-snapshot
Prediction of log kw of disubstituted benzene derivatives in reversed-phase high-performance liquid chromatography using multiple linear regression and radial basis function neural network
inferred← citeshttps://doi.org/10.1016/s0003-2670(98)00781-8openalex-snapshot
The development of a quantitative structure property relationship (QSPR) for the prediction of dielectric constants using neural networks
inferred← citeshttps://doi.org/10.1016/s0021-9673(00)00541-0openalex-snapshot
Group method approach to the estimation of response factors of unavailable substances in quantitative gas chromatography
inferred← citeshttps://doi.org/10.1016/s0021-9673(02)00054-7openalex-snapshot
Prediction of relative response factors for flame ionization and photoionization detection using self-training artificial neural networks
inferred← citeshttps://doi.org/10.1016/s0021-9673(02)01043-9openalex-snapshot
Prediction of electrophoretic mobilities of alkyl- and alkenylpyridines in capillary electrophoresis using artificial neural networks
inferred← citeshttps://doi.org/10.1016/s0021-9673(97)00122-2openalex-snapshot
Prediction of the gas chromatographic relative retention times of flavonoids from molecular structure
inferred← citeshttps://doi.org/10.1016/s0021-9673(98)00687-6openalex-snapshot
Prediction of flame ionization detector response factors using an artificial neural network
inferred← citeshttps://doi.org/10.1016/s0022-247x(02)00373-6openalex-snapshot
Eccentric distance sum: A novel graph invariant for predicting biological and physical properties
inferred← citeshttps://doi.org/10.1016/s0039-9140(02)00031-0openalex-snapshot
Prediction of gas chromatographic retention indices by the use of radial basis function neural networks
inferred← citeshttps://doi.org/10.1016/s0039-9140(02)00078-4openalex-snapshot
The prediction for gas chromatographic retention indices of saturated esters on stationary phases of different polarity
inferred← citeshttps://doi.org/10.1016/s0039-9140(02)00500-3openalex-snapshot
The prediction for gas chromatographic retention index of disulfides on stationary phases of different polarity
inferred← citeshttps://doi.org/10.1016/s0039-9140(99)00301-xopenalex-snapshot
The predicting study for chromatographic retention index of saturated alcohols by MLR and ANN
inferred← citeshttps://doi.org/10.1016/s0097-8485(99)00060-1openalex-snapshot
A computer-based approach to describe the 13C NMR chemical shifts of alkanes by the generalized spectral moments of iterated line graphs
inferred← citeshttps://doi.org/10.1016/s0097-8485(99)00095-9openalex-snapshot
Maximum topological distances based indices as molecular descriptors for QSPR
inferred← citeshttps://doi.org/10.1016/s0166-1280(00)00553-4openalex-snapshot
QSAR development to describe HIV-1 integrase inhibition
inferred← citeshttps://doi.org/10.1016/s0166-1280(01)00560-7openalex-snapshot
Applications of graph theory: Relationship of molecular connectivity index and atomic molecular connectivity index with anti-HSV activity
inferred← citeshttps://doi.org/10.1016/s0166-1280(97)00151-6openalex-snapshot
3D weighting of molecular descriptors for QSPR/QSAR by the method of ideal symmetry (MIS). 1. Application to boiling points of alkanes
inferred← citeshttps://doi.org/10.1016/s0378-5173(00)00425-7openalex-snapshot
Relationship between potency and boiling point of general anesthetics: a thermodynamic consideration
inferred← citeshttps://doi.org/10.1016/s0928-0987(02)00033-7openalex-snapshot
Development of quantitative structure–property relationship models for pseudoternary microemulsions formulated with nonionic surfactants and cosurfactants: application of data mining and molecular modeling
inferred← citeshttps://doi.org/10.1016/s0968-0896(02)00332-2openalex-snapshot
QSAR studies of HIV-1 integrase inhibition
inferred← citeshttps://doi.org/10.1016/s1004-9541(08)60232-3openalex-snapshot
Position Group Contribution Method for Estimation of Melting Point of Organic Compounds
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00027-9openalex-snapshot
Connective eccentricity index: a novel topological descriptor for predicting biological activity
inferred← citeshttps://doi.org/10.1016/s1093-3263(01)00100-0openalex-snapshot
Novel local (fragment-based) topological molecular descriptors for QSPR/QSAR and molecular design
inferred← citeshttps://doi.org/10.1016/s1093-3263(97)00101-0openalex-snapshot
ALTER: Eclectic management of molecular structure data
inferred← citeshttps://doi.org/10.1016/s1093-3263(98)80008-9openalex-snapshot
DISSIM: a program for the analysis of chemical diversity
inferred← citeshttps://doi.org/10.1016/s1874-527x(02)80006-8openalex-snapshot
Halogens in molecular structure-property relationships
inferred← citeshttps://doi.org/10.1021/ac00083a005openalex-snapshot
Prediction of Gas Chromatographic Retention Times and Response Factors Using a General Qualitative Structure-Property Relationships Treatment
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01787openalex-snapshot
Correlation of the Molecular Cross-Sectional Area of Organic Monofunctional Compounds with Topological Descriptors
inferred← citeshttps://doi.org/10.1021/acs.jpcb.1c08354openalex-snapshot
Machine Learning for Melting Temperature Predictions and Design in Polyhydroxyalkanoate-Based Biopolymers
inferred← citeshttps://doi.org/10.1021/cg010009sopenalex-snapshot
Perspective on the Relationship between Melting Points and Chemical Structure
inferred← citeshttps://doi.org/10.1021/ci000170vopenalex-snapshot
Can 3D Structural Parameters Be Predicted from 2D (Topological) Molecular Descriptors?
inferred← citeshttps://doi.org/10.1021/ci00024a009openalex-snapshot
Bond Contributions to the Wiener Index
inferred← citeshttps://doi.org/10.1021/ci00025a001openalex-snapshot
Chemical Graphs: Looking Back and Glimpsing Ahead
inferred← citeshttps://doi.org/10.1021/ci020363dopenalex-snapshot
Structure−Activity Relationships for The Anti-HIV Activity of Flavonoids
inferred← citeshttps://doi.org/10.1021/ci020387kopenalex-snapshot
Molecular Parameters Responsible for the Melting Point of 1,2,3-Diazaborine Compounds
inferred← citeshttps://doi.org/10.1021/ci0255127openalex-snapshot
The Interrelation of Physicochemical Parameters and Topological Descriptors for a Series of β-Blocking Agents
inferred← citeshttps://doi.org/10.1021/ci025599wopenalex-snapshot
Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity
inferred← citeshttps://doi.org/10.1021/ci049869hopenalex-snapshot
Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents
inferred← citeshttps://doi.org/10.1021/ci049950kopenalex-snapshot
Linear Indices of the “Molecular Pseudograph's Atom Adjacency Matrix”: Definition, Significance-Interpretation, and Application to QSAR Analysis of Flavone Derivatives as HIV-1 Integrase Inhibitors
inferred← citeshttps://doi.org/10.1021/ci049971eopenalex-snapshot
Prediction of P-Glycoprotein Substrates by a Support Vector Machine Approach
inferred← citeshttps://doi.org/10.1021/ci050125topenalex-snapshot
“Anticonnectivity”: A Challenge for Structure−Property−Activity Studies
inferred← citeshttps://doi.org/10.1021/ci050135uopenalex-snapshot
Effect of Selection of Molecular Descriptors on the Prediction of Blood−Brain Barrier Penetrating and Nonpenetrating Agents by Statistical Learning Methods
inferred← citeshttps://doi.org/10.1021/ci100262sopenalex-snapshot
Discovery of Chemical Compound Groups with Common Structures by a Network Analysis Approach (Affinity Prediction Method)
inferred← citeshttps://doi.org/10.1021/ci900308uopenalex-snapshot
Optimizing the Performance of In Silico ADMET General Models According to Local Requirements: MARS Approach. Solubility Estimations As Case Study
inferred← citeshttps://doi.org/10.1021/ci950186zopenalex-snapshot
Edge Adjacency Relationships and Molecular Topographic Descriptors. Definition and QSAR Applications
inferred← citeshttps://doi.org/10.1021/ci960049hopenalex-snapshot
Eccentric Connectivity Index: A Novel Highly Discriminating Topological Descriptor for Structure−Property and Structure−Activity Studies
inferred← citeshttps://doi.org/10.1021/ci960174topenalex-snapshot
On Characterization of Chemical Structure
inferred← citeshttps://doi.org/10.1021/ci970027aopenalex-snapshot
Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach
inferred← citeshttps://doi.org/10.1021/ci980034eopenalex-snapshot
On the Calculation of the Molecular Descriptor χ’/χ
inferred← citeshttps://doi.org/10.1021/ci980073qopenalex-snapshot
Superpendentic Index: A Novel Topological Descriptor for Predicting Biological Activity
inferred← citeshttps://doi.org/10.1021/ci9900074openalex-snapshot
Normal Boiling Points of 1,ω-Alkanedinitriles: The Highest Increment in a Homologous Series
inferred← citeshttps://doi.org/10.1021/ci990024topenalex-snapshot
Correlation between Structure and Normal Boiling Points of Acyclic Carbonyl Compounds
inferred← citeshttps://doi.org/10.1021/ci990070topenalex-snapshot
An Alignment-Independent Versatile Structure Descriptor for QSAR and QSPR Based on the Distribution of Molecular Features
inferred← citeshttps://doi.org/10.1021/ci990104xopenalex-snapshot
Reactivity Prediction Models Applied to the Selection of Novel Candidate Building Blocks for High-Throughput Organic Synthesis of Combinatorial Libraries
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/ef049903uopenalex-snapshot
Quantitative Structure−Property Relationship (QSPR) Models for Boiling Points, Specific Gravities, and Refraction Indices of Hydrocarbons
inferred← citeshttps://doi.org/10.1021/ie030226lopenalex-snapshot
QSPR Models Based on Molecular Mechanics and Quantum Chemical Calculations. 2. Thermodynamic Properties of Alkanes, Alcohols, Polyols, and Ethers
inferred← citeshttps://doi.org/10.1021/ie0614428openalex-snapshot
Comparison of Two Methods for Estimation of Melting Points of Organic Compounds
inferred← citeshttps://doi.org/10.1021/jm020266bopenalex-snapshot
Prediction of Aqueous Solubility of a Diverse Set of Compounds Using Quantitative Structure−Property Relationships
inferred← citeshttps://doi.org/10.1021/jm0310838openalex-snapshot
QSAR Study of Anticonvulsant Negative Allosteric Modulators of the AMPA Receptor
inferred← citeshttps://doi.org/10.1021/jp037594nopenalex-snapshot
A Quantitative Structure−Property Relationship Study of Lithium Cation Basicities
inferred← citeshttps://doi.org/10.1021/js960196uopenalex-snapshot
Molecular Structure and Gas Chromatographic Retention Behavior of the Components of Ylang-Ylang Oil
inferred← citeshttps://doi.org/10.1021/om200181yopenalex-snapshot
Nature of the Transition Metal–Carbene Bond in Grubbs Olefin Metathesis Catalysts
inferred← citeshttps://doi.org/10.1021/tx049652hopenalex-snapshot
Prediction of Genotoxicity of Chemical Compounds by Statistical Learning Methods
inferred← citeshttps://doi.org/10.1021/tx0600550openalex-snapshot
Classification of a Diverse Set of Tetrahymena pyriformis Toxicity Chemical Compounds from Molecular Descriptors by Statistical Learning Methods
inferred← citeshttps://doi.org/10.1021/tx700296topenalex-snapshot
3D-MEDNEs: An Alternative “in Silico” Technique for Chemical Research in Toxicology. 2. Quantitative Proteome−Toxicity Relationships (QPTR) based on Mass Spectrum Spiral Entropy
inferred← citeshttps://doi.org/10.1023/a:1011964003474openalex-snapshot
Predicting anti-HIV activity: computational approach using a novel topological descriptor
inferred← citeshttps://doi.org/10.1023/a:1021904803057openalex-snapshot
Predicting anticonvulsant activity of benzamides/benzylamines: computational approach using topological descriptors
inferred← citeshttps://doi.org/10.1023/b:modi.0000047519.35591.b7openalex-snapshot
Topological descriptors in drug design and modeling studies
inferred← citeshttps://doi.org/10.1038/aps.2011.112openalex-snapshot
Classification of 5-HT1A receptor agonists and antagonists using GA-SVM method
inferred← citeshttps://doi.org/10.1038/s41598-024-83697-6openalex-snapshot
Topological analysis and predictive modeling of amino acid structures with implications for bioinformatics and structural biology
inferred← citeshttps://doi.org/10.1038/s41598-025-01522-0openalex-snapshot
QSPR and QSTR analysis to explore pharmacokinetic and toxicity properties of antifungal drugs through topological descriptors
inferred← citeshttps://doi.org/10.1038/s41598-025-01594-yopenalex-snapshot
Computational approaches in drug chemistry leveraging python powered QSPR study of antimalaria compounds by using artificial neural networks
inferred← citeshttps://doi.org/10.1038/s42256-020-00236-4openalex-snapshot
Drug discovery with explainable artificial intelligence
inferred← citeshttps://doi.org/10.1039/9781788010139-00001openalex-snapshot
Computational Chemistry and Molecular Modelling Basics
inferred← citeshttps://doi.org/10.1039/c3gc40694fopenalex-snapshot
Quantitative structure–property relationships prediction of some physico-chemical properties of glycerol based solvents
inferred← citeshttps://doi.org/10.1039/c5gc00857copenalex-snapshot
Ecotoxicity studies of glycerol ethers in Vibrio fischeri: checking the environmental impact of glycerol-derived solvents
inferred← citeshttps://doi.org/10.1063/1674-0068/30/cjcp1703057openalex-snapshot
Toxicity of Selected Imidazolium-based Ionic Liquids on Caenorhabditis elegans: a Quantitative Structure-Activity Relationship Study
inferred← citeshttps://doi.org/10.1070/rc1999v068n06abeh000425openalex-snapshot
Molecular structure descriptors in the computer-aided design of biologically active compounds
inferred← citeshttps://doi.org/10.1080/00268970210144277openalex-snapshot
Application of computer assisted combinatorial chemistry in antivirial, antimalarial and anticancer agents design
inferred← citeshttps://doi.org/10.1080/00268976.2024.2331620openalex-snapshot
Applications of conceptual density functional theory in reference to quantitative structure–activity / property relationship
inferred← citeshttps://doi.org/10.1080/00958972.2011.599382openalex-snapshot
Simultaneous estimation of stability constants of Mg, Ba, Ca, and Sr complexes using a small subset of molecular descriptors
inferred← citeshttps://doi.org/10.1080/08927022.2011.616891openalex-snapshot
Identification of DNA adduct formation of small molecules by molecular descriptors and machine learning methods
inferred← citeshttps://doi.org/10.1080/10406638.2023.2271648openalex-snapshot
Comparative Analysis of Reverse Degree and Entropy Topological Indices for Drug Molecules in Blood Cancer Treatment through QSPR Regression Models
inferred← citeshttps://doi.org/10.1080/10629360902724085openalex-snapshot
Prediction of chemical carcinogenicity by machine learning approaches
inferred← citeshttps://doi.org/10.1080/10629360902724127openalex-snapshot
A modified uncorrelated linear discriminant analysis model coupled with recursive feature elimination for the prediction of bioactivity
inferred← citeshttps://doi.org/10.1080/10629369508233996openalex-snapshot
Local (Atomic) and Global (Molecular) Graph-Theoretical Descriptors
inferred← citeshttps://doi.org/10.1080/10629369808033259openalex-snapshot
Topological and Stereochemical Molecular Descriptors for Databases Useful in QSAR, Similarity/Dissimilarity and Drug Design
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