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What is Wrong with Quantitative Structure–Property Relations Models Based on Three-Dimensional Descriptors?
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<520::aid-jcc2>3.0.co;2-wopenalex-snapshot
Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions
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Comparison of methods for deriving atomic charges from the electrostatic potential and moments
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Molecular Descriptors for Chemoinformatics
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Prediction of flammability characteristics of pure hydrocarbons from molecular structures
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New molecular descriptors for 2D and 3D structures. Theory
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A comparative molecular field analysis (CoMFA) study using semiempirical, density functional, ab initio methods and pharmacophore derivation using DISCOtech on sigma 1 ligands
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Prediction of aqueous solubility of drugs and pesticides with COSMO‐RS
inferredcites →https://doi.org/10.1002/jcc.21804openalex-snapshot
EnsembleQSAR: A QSAR method based on conformational ensembles and metric descriptors
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Atomic charges derived from electrostatic potentials: A detailed study
inferredcites →https://doi.org/10.1002/jcc.540110202openalex-snapshot
Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: A comparison with ab initio values
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A COSMO‐RS based QSPR model for the lubricity of biodiesel and petrodiesel components
inferredcites →https://doi.org/10.1002/qsar.200810025openalex-snapshot
QSPR Study of n‐Octanol/Water Partition Coefficient of Some Aromatic Compounds Using Support Vector Regression
inferredcites →https://doi.org/10.1007/s00214-007-0328-0openalex-snapshot
Symmetry numbers and chemical reaction rates
inferredcites →https://doi.org/10.1007/s00894-002-0096-7openalex-snapshot
QSPR models based on molecular mechanics and quantum chemical calculations
inferredcites →https://doi.org/10.1016/0045-6535(95)00111-kopenalex-snapshot
Quantitative structure-toxicity relationships for 80 chlorinated compounds using quantum chemical descriptors
inferredcites →https://doi.org/10.1016/j.bmc.2006.05.027openalex-snapshot
QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase
inferredcites →https://doi.org/10.1016/j.bmc.2007.11.029openalex-snapshot
QSAR modeling of the rodent carcinogenicity of nitrocompounds
inferredcites →https://doi.org/10.1016/j.bmc.2008.06.004openalex-snapshot
QSAR prediction of inhibition of aldose reductase for flavonoids
inferredcites →https://doi.org/10.1016/j.bmc.2008.07.067openalex-snapshot
New QSPR study for the prediction of aqueous solubility of drug-like compounds
inferredcites →https://doi.org/10.1016/j.ces.2005.03.069openalex-snapshot
Property prediction by similarity of molecular structures—practical application and consistency analysis
inferredcites →https://doi.org/10.1016/j.chemosphere.2005.07.002openalex-snapshot
The importance of outlier detection and training set selection for reliable environmental QSAR predictions
inferredcites →https://doi.org/10.1016/j.chemosphere.2009.01.019openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.compchemeng.2010.02.022openalex-snapshot
Targeted QSPR for the prediction of the laminar burning velocity of biofuels
inferredcites →https://doi.org/10.1016/j.cplett.2005.07.016openalex-snapshot
A new search algorithm for QSPR/QSAR theories: Normal boiling points of some organic molecules
inferredcites →https://doi.org/10.1016/j.fluid.2010.02.025openalex-snapshot
Prediction of the Hildebrand parameter of various solvents using linear and nonlinear approaches
inferredcites →https://doi.org/10.1016/j.fluid.2010.03.023openalex-snapshot
Predicting infinite dilution activity coefficients of hydrocarbons in water using ant colony optimization
inferredcites →https://doi.org/10.1016/s0098-1354(02)00260-0openalex-snapshot
The SROV program for data analysis and regression model identification
inferredcites →https://doi.org/10.1016/s0169-7439(01)00155-1openalex-snapshot
PLS-regression: a basic tool of chemometrics
inferredcites →https://doi.org/10.1016/s0924-2031(99)00014-4openalex-snapshot
Deriving the 3D structure of organic molecules from their infrared spectra
inferredcites →https://doi.org/10.1016/s1359-6446(97)01079-9openalex-snapshot
QSAR and 3D QSAR in drug design Part 1: methodology
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Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation
inferredcites →https://doi.org/10.1021/ci049752topenalex-snapshot
Kohonen Network Study of Aromatic Compounds Based on Electronic and Nonelectronic Structure Descriptors
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Comparison of Combinatorial Clustering Methods on Pharmacological Data Sets Represented by Machine Learning-Selected Real Molecular Descriptors
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Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P
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Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design
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The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity
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Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction
inferredcites →https://doi.org/10.1021/cr950202ropenalex-snapshot
Quantum-Chemical Descriptors in QSAR/QSPR Studies
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How Chemical Structure Determines Physical, Chemical, and Technological Properties: An Overview Illustrating the Potential of Quantitative Structure−Property Relationships for Fuels Science
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QSPR Models Based on Molecular Mechanics and Quantum Chemical Calculations. 2. Thermodynamic Properties of Alkanes, Alcohols, Polyols, and Ethers
inferredcites →https://doi.org/10.1021/ie701766mopenalex-snapshot
Predicting Temperature-Dependent Properties by Correlations Based on Similarities of Molecular Structures: Application to Liquid Density
inferredcites →https://doi.org/10.1021/ie801212aopenalex-snapshot
Estimation of Aniline Point Temperature of Pure Hydrocarbons: A Quantitative Structure−Property Relationship Approach
inferredcites →https://doi.org/10.1021/ie801318yopenalex-snapshot
Investigation of the Relationships between Molecular Structure, Molecular Descriptors, and Physical Properties
inferredcites →https://doi.org/10.1021/ie900807jopenalex-snapshot
Quantitative Structure−Property Relationships for Prediction of Phase Equilibrium Related Properties
inferredcites →https://doi.org/10.1021/j100389a010openalex-snapshot
DREIDING: a generic force field for molecular simulations
inferredcites →https://doi.org/10.1021/ja00226a005openalex-snapshot
Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
inferredcites →https://doi.org/10.1021/ja00299a024openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja060832iopenalex-snapshot
Quantitative Structure−Activity Relationships of Ruthenium Catalysts for Olefin Metathesis
inferredcites →https://doi.org/10.1021/ja206427uopenalex-snapshot
Explanation for Main Features of Structure–Genotoxicity Relationships of Aromatic Amines by Theoretical Studies of Their Activation Pathways in CYP1A2
inferredcites →https://doi.org/10.1021/ja993663topenalex-snapshot
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inferredcites →https://doi.org/10.1021/je200444fopenalex-snapshot
Phase Equilibrium Modeling of Structure H Clathrate Hydrates of Methane + Water “Insoluble” Hydrocarbon Promoter Using QSPR Molecular Approach
inferredcites →https://doi.org/10.1021/je800272xopenalex-snapshot
Estimation of Properties of Homologous Series with Targeted Quantitative Structure−Property Relationships
inferredcites →https://doi.org/10.1021/jo981280sopenalex-snapshot
Molecular Structure Parameters and Predictions of Enthalpies of Formation for Catacondensed and Pericondensed Polycyclic Aromatic Hydrocarbons
inferredcites →https://doi.org/10.1021/jp104287popenalex-snapshot
Application of the QSPR Approach to the Boiling Points of Azeotropes
inferredcites →https://doi.org/10.1021/jp110434sopenalex-snapshot
Symmetry Numbers for Rigid, Flexible, and Fluxional Molecules: Theory and Applications
inferredcites →https://doi.org/10.1021/tx0601509openalex-snapshot
QSAR Prediction of Estrogen Activity for a Large Set of Diverse Chemicals under the Guidance of OECD Principles
inferredcites →https://doi.org/10.1023/a:1013325026586openalex-snapshot
Method for the Construction of Universal Structure–Property Relationship Models using the Example of Normal Boiling Temperature for a Wide Set of Organic Compounds
inferredcites →https://doi.org/10.1063/1.1445115openalex-snapshot
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
inferredcites →https://doi.org/10.1063/1.1740588openalex-snapshot
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1063/1.477924openalex-snapshot
A complete basis set model chemistry. VI. Use of density functional geometries and frequencies
inferredcites →https://doi.org/10.1080/00986440801963808openalex-snapshot
NOVEL METHOD FOR MINING QSPR-RELEVANT CONFORMATIONS
inferredcites →https://doi.org/10.1093/bioinformatics/bti314openalex-snapshot
Prediction methods and databases within chemoinformatics: emphasis on drugs and drug candidates
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Note on an Approximation Treatment for Many-Electron Systems
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Predicting Chemical Toxicity and Fate
inferredcites →https://doi.org/10.1590/s0100-40422011000800019openalex-snapshot
Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils
inferredcites →https://doi.org/10.1590/s0103-50532010000900027openalex-snapshot
QSPR study of partition coefficient (Ko/w) of some organic compounds using radial basic function-partial least square (RBF-PLS)
inferredcites →https://doi.org/10.1897/01-171openalex-snapshot
Quantitative structure-activity relationship methods: Perspectives on drug discovery and toxicology
inferredcites →https://doi.org/10.3390/i8050407openalex-snapshot
Prediction of Standard Enthalpy of Formation by a QSPR Model
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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inferred← citeshttps://doi.org/10.1002/9781119681397.ch21openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/7653_2018_14openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-030-90924-6_14openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00204-026-04464-2openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00214-016-1812-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00396-015-3630-8openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s00894-013-1806-zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10910-015-0533-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-025-11265-9openalex-snapshot
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