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Development and use of charged partial surface area structural descriptors in computer-assisted quantitative structure-property relationship studies
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Charge calculations in molecular mechanics IV: A general method for conjugated systems
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A structural approach to calculate physical properties of pure organic substances: The critical temperature, critical volume and related properties
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Characterization and determination of PCB isomers by high resolution gas chromatography and HRGC/mass spectrometry
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A Shape Index from Molecular Graphs
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The Relationship Between Chemical Structure and the Logarithm of the Partition Coefficient
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Polychlorinated Biphenyls (PCBs): Mammalian and Environmental Toxicology
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Mammalian Biologic and Toxic Effects of PCBs
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A simple method for the prediction of the GLC retention times of all the 209 PCB congeners
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Ortho-substituent correlated retention of polychlorinated biphenyls on a 50% n-octyl-methylpolysiloxane stationary phase by HRGC/MSD
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Highly discriminating distance-based topological index
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Structure and barrier of internal rotation of biphenyl derivatives in the gaseous state
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Calculations of structures of biphenyl and alkylbiphenyls by molecular mechanics
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Empirical force field calculations (MM2-V4) on biphenyl and 2,2′-bipyridine
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A theoretical investigation of the conformation of polychlorinated biphenyls (PCB's)
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Descriptions of molecular shape applied in studies of structure/activity and structure/property relationships
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Structural identification of polychlorinated biphenyls in commercial mixtures by gas-liquid chromatography, nuclear magnetic resonance and mass spectrometry
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Analysis of polybrominated biphenyls
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Computer-assisted prediction of gas chromatographic retention times of polychlorinated biphenyls
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Prediction of gas chromatographic retention characteristic of polychlorinated biphenyls
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High-resolution PCB analysis: synthesis and chromatographic properties of all 209 PCB congeners
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Solubility of nonelectrolytes in polar solvents. V. Estimation of the solubility of aliphatic monofunctional compounds in water using a molecular surface area approach
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Characterization of molecular branching
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Correlation of Heats of Isomerization, and Differences in Heats of Vaporization of Isomers, Among the Paraffin Hydrocarbons
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Density and surface tension of 83 organic liquids
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Relationship between liquid and gas chromatographic retention behavior and calculated molecular surface area of selected polyhalogenated biphenyls
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Synthesis and identification of highly toxic polybrominated biphenyls in the fire retardant Firemaster BP-6
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The role of solvent-accessible surface area in determining partition coefficients
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A surface area approach to determination of partition coefficients
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Structual Studies of Some 2,6(2′,6′)-Halogen-Substituted Biphenyl Derivatives
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Another Halogenated Hydrocarbon
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Validation of Regression Models: Methods and Examples
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Improvements in Glass Capillary Gas Chromatographic Polychlorobiphenyl Analysis
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Michigan's PBB Incident: Chemical Mix-Up Leads to Disaster
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Inter-ring dihedral angles in polychlorinated biphenyls from photoelectron spectroscopy
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Estimation of hydrophobicity based on the solvent-accessible surface area of molecules.
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Environmental Occurrence, Abundance, and Potential Toxicity of Polychlorinated Biphenyl Congeners: Considerations for a Congener-Specific Analysis
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Computational Studies and Drug Design for HIV-1 Reverse Transcriptase Inhibitors of 3′,4′-di-O-(S)-camphanoyl-(+)-cis-Khellactone (DCK) Analogs
inferred← citeshttps://doi.org/10.1007/s10822-005-9001-7openalex-snapshot
A recursive-partitioning model for blood–brain barrier permeation
inferred← citeshttps://doi.org/10.1007/s10822-006-9051-5openalex-snapshot
Comparative residue interaction analysis (CoRIA): a 3D-QSAR approach to explore the binding contributions of active site residues with ligands
inferred← citeshttps://doi.org/10.1007/s10822-006-9079-6openalex-snapshot
Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors
inferred← citeshttps://doi.org/10.1007/s10822-008-9204-9openalex-snapshot
On the importance of topological descriptors in understanding structure–property relationships
inferred← citeshttps://doi.org/10.1007/s10822-008-9240-5openalex-snapshot
On the interpretation and interpretability of quantitative structure–activity relationship models
inferred← citeshttps://doi.org/10.1007/s10822-011-9472-7openalex-snapshot
Fragment-based prediction of skin sensitization using recursive partitioning
inferred← citeshttps://doi.org/10.1007/s10847-007-9383-3openalex-snapshot
QSPR modeling of stability constants of diverse 15-crown-5 ethers complexes using best multiple linear regression
inferred← citeshttps://doi.org/10.1007/s10847-013-0303-4openalex-snapshot
Prediction of the complexation stabilities of La3+ ion with ionophores applied in lanthanoid sensors
inferred← citeshttps://doi.org/10.1007/s10910-010-9776-1openalex-snapshot
QSAR study on cytotoxic activity (against KB cells) of some hederagenin diglycosides using support vector regression
inferred← citeshttps://doi.org/10.1007/s10953-012-9943-zopenalex-snapshot
Prediction of Heat Capacities of Hydration of Various Organic Compounds Using Partial Least Squares and Artificial Neural Network
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/s11030-012-9415-9openalex-snapshot
Reliably assessing prediction reliability for high dimensional QSAR data
inferred← citeshttps://doi.org/10.1007/s11030-017-9793-0openalex-snapshot
Application of two-dimensional binary fingerprinting methods for the design of selective Tankyrase I inhibitors
inferred← citeshttps://doi.org/10.1007/s11030-026-11560-zopenalex-snapshot
Hybrid APSO-Bayesian optimized triple-kernel SVR models for QSAR and rational design of 1H-pyrrolo[2,3-c]pyridine-based LSD1 Inhibitors
inferred← citeshttps://doi.org/10.1007/s11224-010-9669-8openalex-snapshot
Quantitative structure–property relationship studies of gas-to-wet butyl acetate partition coefficient of some organic compounds using genetic algorithm and artificial neural network
inferred← citeshttps://doi.org/10.1007/s11224-018-1178-1openalex-snapshot
A combination of molecular docking, receptor-guided QSAR, and molecular dynamics simulation studies of S-trityl-l-cysteine analogues as kinesin Eg5 inhibitors
inferred← citeshttps://doi.org/10.1007/s11356-019-06389-zopenalex-snapshot
QSPR study on the polyacrylate–water partition coefficients of hydrophobic organic compounds
inferred← citeshttps://doi.org/10.1007/s11743-002-0204-2openalex-snapshot
Critical micelle concentrations of different classes of surfactants: A quantitative structure property relationship study
inferred← citeshttps://doi.org/10.1007/s11814-008-0143-xopenalex-snapshot
Aqueous solubility of poorly water-soluble drugs: Prediction using similarity and quantitative structure-property relationship models
inferred← citeshttps://doi.org/10.1016/0003-2670(92)85093-lopenalex-snapshot
Quantitative structure-retention relationships studies of polychlorinated dibenzodioxins on gas chromatographic stationary phases of varying polarity
inferred← citeshttps://doi.org/10.1016/0003-2670(92)85094-mopenalex-snapshot
Quantitative structure-retention relationships studies of polychlorinated dibenzofurans on gas chromatographic stationary phases of varying polarity
inferred← citeshttps://doi.org/10.1016/0021-9673(96)00160-4openalex-snapshot
Determination of retention indices of polychlorobiphenyls by using other compounds detectable by electrondashcapture detection or selected polychlorobiphenyls as the reference series
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00140-1openalex-snapshot
Use of Molecular Descriptors for Absorption, Distribution, Metabolism, and Excretion Predictions
inferred← citeshttps://doi.org/10.1016/b978-0-08-100295-7.00009-8openalex-snapshot
Prediction of perception using structure–activity models
inferred← citeshttps://doi.org/10.1016/b978-0-12-409547-2.14703-1openalex-snapshot
Chemometrics for QSAR Modeling
inferred← citeshttps://doi.org/10.1016/b978-0-12-801505-6.00002-8openalex-snapshot
Chemical Information and Descriptors
inferred← citeshttps://doi.org/10.1016/b978-0-323-91294-5.00008-7openalex-snapshot
Structure-related relationship: Plant-derived antidiabetic compounds
inferred← citeshttps://doi.org/10.1016/b978-012221285-7/50028-0openalex-snapshot
Molecular surfaces and volumes
inferred← citeshttps://doi.org/10.1016/b978-044452701-1.00007-7openalex-snapshot
Chemometrics in QSAR
inferred← citeshttps://doi.org/10.1016/j.aca.2004.07.033openalex-snapshot
Prediction of electrophoretic mobility of substituted aromatic acids in different aqueous–alcoholic solvents by capillary zone electrophoresis based on support vector machine
inferred← citeshttps://doi.org/10.1016/j.aca.2005.07.033openalex-snapshot
QSAR analysis of a series of 2-aryl(heteroaryl)-2,5-dihydropyrazolo[4,3-c]quinolin-3-(3H)-ones using piecewise hyper-sphere modeling by particle swarm optimization
inferred← citeshttps://doi.org/10.1016/j.aca.2007.03.070openalex-snapshot
Quantitative structure activity relationship model for predicting the depletion percentage of skin allergic chemical substances of glutathione
inferred← citeshttps://doi.org/10.1016/j.aca.2007.07.016openalex-snapshot
Quantitative structure–retention relationships for organic pollutants in biopartitioning micellar chromatography
inferred← citeshttps://doi.org/10.1016/j.aca.2008.01.003openalex-snapshot
Quantitative predictions of gas chromatography retention indexes with support vector machines, radial basis neural networks and multiple linear regression
inferred← citeshttps://doi.org/10.1016/j.aca.2008.04.065openalex-snapshot
Prediction of air-to-blood partition coefficients of volatile organic compounds using genetic algorithm and artificial neural network
inferred← citeshttps://doi.org/10.1016/j.aca.2008.06.048openalex-snapshot
Computational study of histamine H3-receptor antagonist with support vector machines and three dimension quantitative structure activity relationship methods
inferred← citeshttps://doi.org/10.1016/j.aca.2016.04.020openalex-snapshot
Collision cross section prediction of deprotonated phenolics in a travelling-wave ion mobility spectrometer using molecular descriptors and chemometrics
inferred← citeshttps://doi.org/10.1016/j.artmed.2010.01.004openalex-snapshot
Modified tabu search approach for variable selection in quantitative structure–activity relationship studies of toxicity of aromatic compounds
inferred← citeshttps://doi.org/10.1016/j.bbagen.2016.05.019openalex-snapshot
Estimation of elimination half-lives of organic chemicals in humans using gradient boosting machine
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.05.028openalex-snapshot
QSPR treatment of rat blood:air, saline:air and olive oil:air partition coefficients using theoretical molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.09.004openalex-snapshot
Ionization, lipophilicity, and molecular modeling to investigate permeability and other biological properties of amlodipine
inferred← citeshttps://doi.org/10.1016/j.bmc.2004.12.034openalex-snapshot
Quantitative structure and aldose reductase inhibitory activity relationship of 1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-4-spiro-3′-pyrrolidine-1,2′,3,5′-tetrone derivatives
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.10.010openalex-snapshot
The development of 3D-QSAR study and recursive partitioning of heterocyclic quinone derivatives with antifungal activity
inferred← citeshttps://doi.org/10.1016/j.bmc.2005.12.019openalex-snapshot
Quantitative structure–activity relationship of spirosuccinimide type aldose reductase inhibitors diminishing sorbitol accumulation in vivo
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.06.050openalex-snapshot
Identification and characterization of novel sodium/potassium-ATPase inhibitors by virtual screening of a compound database
inferred← citeshttps://doi.org/10.1016/j.bmc.2009.05.026openalex-snapshot
In vitro erythrocytic uptake studies of artemisinin and selected derivatives using LC–MS and 2D-QSAR analysis of uptake in parasitized erythrocytes
inferred← citeshttps://doi.org/10.1016/j.bmc.2010.08.028openalex-snapshot
3D QSAR study, synthesis, and in vitro evaluation of (+)-5-FBVM as potential PET radioligand for the vesicular acetylcholine transporter (VAChT)
inferred← citeshttps://doi.org/10.1016/j.bmc.2015.06.005openalex-snapshot
In vitro evaluation and in silico screening of synthetic acetylcholinesterase inhibitors bearing functionalized piperidine pharmacophores
inferred← citeshttps://doi.org/10.1016/j.bmc.2016.07.023openalex-snapshot
Robust design of some selective matrix metalloproteinase-2 inhibitors over matrix metalloproteinase-9 through in silico/fragment-based lead identification and de novo lead modification: Syntheses and biological assays
inferred← citeshttps://doi.org/10.1016/j.bmcl.2006.11.022openalex-snapshot
Quantitative structure–activity relationship (QSAR) of tacrine derivatives against acetylcholinesterase (AChE) activity using variable selections
inferred← citeshttps://doi.org/10.1016/j.bmcl.2007.09.062openalex-snapshot
Synthesis, antibacterial activity, and quantitative structure–activity relationships of new (Z)-2-(nitroimidazolylmethylene)-3( 2 H )-benzofuranone derivatives
inferred← citeshttps://doi.org/10.1016/j.bmcl.2020.127454openalex-snapshot
2H-1,2,3-Triazole-chalcones as novel cytotoxic agents against prostate cancer
inferred← citeshttps://doi.org/10.1016/j.bmcl.2023.129190openalex-snapshot
Structure-activity relationship study of antitrypanosomal analogues of gibbilimbol B using multivariate analysis and computation-aided drug design
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.cattod.2004.07.035openalex-snapshot
Prediction of gas chromatographic retention times and indices of sulfur compounds in light cycle oil
inferred← citeshttps://doi.org/10.1016/j.cattod.2006.09.029openalex-snapshot
Quantitative structure–uptake relationship of metal-organic frameworks as hydrogen storage material
inferred← citeshttps://doi.org/10.1016/j.cdc.2017.05.002openalex-snapshot
Assessment of several machine learning methods towards reliable prediction of hormone receptor binding affinity
inferred← citeshttps://doi.org/10.1016/j.cej.2010.11.034openalex-snapshot
Binding mechanisms and QSAR modeling of aromatic pollutant biosorption on Penicillium oxalicum biomass
inferred← citeshttps://doi.org/10.1016/j.chemolab.2005.06.015openalex-snapshot
Ridge estimated orthogonal signal correction for data preprocessing prior to PLS modeling: QSAR studies of cyclooxygenase-2 inhibitors
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.2007.06.011openalex-snapshot
Quantitative structure activity relationship study on EC50 of anti-HIV drugs
inferred← citeshttps://doi.org/10.1016/j.chemolab.2010.11.005openalex-snapshot
Prediction of association constants of cesium chelates based on Uniform Design Optimized Support Vector Machine
inferred← citeshttps://doi.org/10.1016/j.chemolab.2013.07.011openalex-snapshot
QSAR modeling of iNOS inhibitors based on a novel regression method: Multi-stage adaptive regression
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.12.005openalex-snapshot
A novel local manifold-ranking based K-NN for modeling the regression between bioactivity and molecular descriptors
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2007.04.044openalex-snapshot
QSPR prediction of n-octanol/water partition coefficient for polychlorinated biphenyls
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2011.05.031openalex-snapshot
Integrating statistical and experimental protocols to model and design novel Gemini surfactants with promising critical micelle concentration and low environmental risk
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2012.10.065openalex-snapshot
Prediction of the baseline toxicity of non-polar narcotic chemical mixtures by QSAR approach
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2013.09.084openalex-snapshot
Molecular insights into the promiscuous interaction of human pregnane X receptor (hPXR) with diverse environmental chemicals and drug compounds
inferred← citeshttps://doi.org/10.1016/j.chroma.2006.01.136openalex-snapshot
Quantitative structure–property relationships for pesticides in biopartitioning micellar chromatography
inferred← citeshttps://doi.org/10.1016/j.chroma.2009.03.032openalex-snapshot
Novel approaches for retention time prediction of oligonucleotides in ion-pair reversed-phase high-performance liquid chromatography
inferred← citeshttps://doi.org/10.1016/j.chroma.2009.04.064openalex-snapshot
Evaluating the performances of quantitative structure-retention relationship models with different sets of molecular descriptors and databases for high-performance liquid chromatography predictions
inferred← citeshttps://doi.org/10.1016/j.chroma.2020.461202openalex-snapshot
Noncovalent interactions in high-performance liquid chromatography enantioseparations on polysaccharide-based chiral selectors
inferred← citeshttps://doi.org/10.1016/j.chroma.2024.465089openalex-snapshot
All-atom modeling of methacrylate-based multi-modal chromatography resins for Langmuir constant prediction of peptides
inferred← citeshttps://doi.org/10.1016/j.chroma.2026.467218openalex-snapshot
Stereo-sensitive modelling of gas chromatographic retention indices of mono-cycloalkanes in jet fuel range
inferred← citeshttps://doi.org/10.1016/j.cmpb.2011.01.006openalex-snapshot
A combination system for prediction of Chinese Materia Medica properties
inferred← citeshttps://doi.org/10.1016/j.commatsci.2006.11.010openalex-snapshot
QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN
inferred← citeshttps://doi.org/10.1016/j.commatsci.2025.114466openalex-snapshot
High-throughput discovery of large barocaloric effects
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2019.03.011openalex-snapshot
Combination of pharmacophore modeling and 3D-QSAR analysis of potential glyoxalase-I inhibitors as anticancer agents
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2019.04.011openalex-snapshot
DFT-based QSAR modelling of selectivity and inhibitory activity of coumarins and sulfocoumarins against tumor-associated carbonic anhydrase isoform IX
inferred← citeshttps://doi.org/10.1016/j.dental.2008.05.006openalex-snapshot
Quantum mechanical quantitative structure–activity relationships to avoid mutagenicity
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