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Calculation of Quantum-Mechanical Descriptors for QSPR at the DFT Level: Is It Necessary?

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/9783527613106openalex-snapshot

Handbook of Molecular Descriptors

inferredcites →https://doi.org/10.1002/jcc.20425openalex-snapshot

RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I

inferredcites →https://doi.org/10.1002/qsar.200390026openalex-snapshot

QSAR Prediction of Ozone Tropospheric Degradation

inferredcites →https://doi.org/10.1002/qsar.200530141openalex-snapshot

Estimation of n‐octanol/water Partition Coefficients (Kow) of all PCB Congeners by Ab initio and a Cl Substitution Position Method

inferredcites →https://doi.org/10.1002/qsar.200610008openalex-snapshot

QSPR Study on the Aqueous Solubility (−lgSw) and n‐Octanol/Water Partition Coefficients (lgKow) of Polychlorinated Dibenzo‐p‐dioxins (PCDDs)

inferredcites →https://doi.org/10.1002/qsar.200610151openalex-snapshot

Principles of QSAR models validation: internal and external

inferredcites →https://doi.org/10.1002/qsar.200710149openalex-snapshot

ConGENER – A Tool for Modeling of the Congeneric Sets of Environmental Pollutants

inferredcites →https://doi.org/10.1007/s00894-005-0237-xopenalex-snapshot

Hierarchic system of QSAR models (1D–4D) on the base of simplex representation of molecular structure

inferredcites →https://doi.org/10.1007/s00894-007-0233-4openalex-snapshot

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

inferredcites →https://doi.org/10.1007/s11030-005-9002-4openalex-snapshot

Structure-toxicity relationships of nitroaromatic compounds

inferredcites →https://doi.org/10.1016/0160-4120(91)90297-4openalex-snapshot

Practical applications of quantitative structure-activity relationships (QSAR) in environmental chemistry and toxicology

inferredcites →https://doi.org/10.1016/j.atmosenv.2003.09.055openalex-snapshot

Molecular polarizability as a single-parameter predictor of vapour pressures and octanol–air partitioning coefficients of non-polar compounds: a priori approach and results

inferredcites →https://doi.org/10.1016/j.atmosenv.2006.12.039openalex-snapshot

Quantitative structure–property relationships for predicting subcooled liquid vapor pressure (PL) of 209 polychlorinated diphenyl ethers (PCDEs) by DFT and the position of Cl substitution (PCS) methods

inferredcites →https://doi.org/10.1016/j.bmc.2005.09.017openalex-snapshot

QSPR models for polychlorinated biphenyls: n-Octanol/water partition coefficient

inferredcites →https://doi.org/10.1016/j.bmc.2005.11.015openalex-snapshot

Antimalarial activity: A QSAR modeling using CODESSA PRO software

inferredcites →https://doi.org/10.1016/j.chemosphere.2005.07.055openalex-snapshot

Prediction of environmental partition coefficients and the Henry’s law constants for 135 congeners of chlorodibenzothiophene

inferredcites →https://doi.org/10.1016/j.compbiolchem.2007.02.002openalex-snapshot

Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector

inferredcites →https://doi.org/10.1016/j.theochem.2005.08.020openalex-snapshot

Estimation of n-octanol/water partition coefficients (Kow) of all PCB congeners by density functional theory

inferredcites →https://doi.org/10.1016/j.theochem.2006.03.027openalex-snapshot

Estimation of the aqueous solubility (−lgSw) of all polychlorinated dibenzo-furans (PCDF) and polychlorinated dibenzo-p-dioxins (PCDD) congeners by density functional theory

inferredcites →https://doi.org/10.1016/s0048-9697(02)00467-9openalex-snapshot

QSPR models for physicochemical properties of polychlorinated diphenyl ethers

inferredcites →https://doi.org/10.1016/s0166-1280(02)00614-0openalex-snapshot

Quantitative structure–activity relationships (QSARs) in toxicology: a historical perspective

inferredcites →https://doi.org/10.1016/s0166-1280(02)00616-4openalex-snapshot

Pitfalls in QSAR

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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/10.1021/ci000134wopenalex-snapshot

Interpretation of Quantitative Structure−Property and −Activity Relationships

inferredcites →https://doi.org/10.1021/ci025590uopenalex-snapshot

Prediction of Aqueous Solubility of Organic Compounds Based on a 3D Structure Representation

inferredcites →https://doi.org/10.1021/ci0498766openalex-snapshot

QSPR Treatment of the Soil Sorption Coefficients of Organic Pollutants

inferredcites →https://doi.org/10.1021/ci6002703openalex-snapshot

Quantum Mechanical Energy-Based Screening of Combinatorially Generated Library of Tautomers. TauTGen: A Tautomer Generator Program

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/es048917bopenalex-snapshot

Comparing Estimates of Persistence and Long-Range Transport Potential among Multimedia Models

inferredcites →https://doi.org/10.1021/es061773bopenalex-snapshot

Screening and Ranking of POPs for Global Half-Life: QSAR Approaches for Prioritization Based on Molecular Structure

inferredcites →https://doi.org/10.1021/je049732nopenalex-snapshot

Prediction of Subcooled Vapor Pressures of Nonpolar Organic Compounds Using a One-Parameter QSPR

inferredcites →https://doi.org/10.1063/1.1764496openalex-snapshot

LocalSCF method for semiempirical quantum-chemical calculation of ultralarge biomolecules

inferredcites →https://doi.org/10.1063/1.2432888openalex-snapshot

QSPR Modeling of Partition Coefficients and Henry’s Law Constants for 75 Chloronaphthalene Congeners by Means of Six Chemometric Approaches—A Comparative Study

inferredcites →https://doi.org/10.1080/10629360701303875openalex-snapshot

Application and comparison of different chemometric approaches in QSPR modelling of supercooled liquid vapour pressures for chloronaphthalenes†

inferredcites →https://doi.org/10.1897/03-341openalex-snapshot

Universal predictive models on octanol-air partition coefficients at different temperatures for persistent organic pollutants

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inferred← citeshttps://doi.org/10.1080/08927022.2011.597392openalex-snapshot

Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study oftrans-stilbene

inferred← citeshttps://doi.org/10.1080/1062936x.2015.1114967openalex-snapshot

Global and local QSPR models to predict supercooled vapour pressure for organic compounds

inferred← citeshttps://doi.org/10.1080/1062936x.2017.1343253openalex-snapshot

Impact of geometry optimization methods on QSAR modelling: A case study for predicting human serum albumin binding affinity

inferred← citeshttps://doi.org/10.1080/1062936x.2019.1692368openalex-snapshot

QSAR/QSPR models based on quantum chemistry for risk assessment of pesticides according to current European legislation

inferred← citeshttps://doi.org/10.1080/17435390.2018.1478999openalex-snapshot

Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties

inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01109.xopenalex-snapshot

Simplified Molecular Input‐Line Entry System and International Chemical Identifier in the QSAR Analysis of Styrylquinoline Derivatives as HIV‐1 Integrase Inhibitors

inferred← citeshttps://doi.org/10.1186/s13321-026-01166-wopenalex-snapshot

How quantum-chemical geometry optimization level affects classical 3D descriptors and QSAR performance: a comparative study

inferred← citeshttps://doi.org/10.12681/eadd/42598openalex-snapshot

Σχεδιασμός καινοτόμων αναστολέων της ρενίνης και της HIV-1 πρωτεάσης

inferred← citeshttps://doi.org/10.14573/altex.1710141openalex-snapshot

Computational approaches to chemical hazard assessment

inferred← citeshttps://doi.org/10.17586/2226-1494-2016-16-3-409-415openalex-snapshot

Quantum-mechanical modeling of spatial and band structure of Y3Al5O12 scintillation crystal

inferred← citeshttps://doi.org/10.18174/531714openalex-snapshot

Human gut-on-chip as an intestinal model to predict compound absorption and toxicity

inferred← citeshttps://doi.org/10.2174/156802612804910278openalex-snapshot

A Survey of Quantitative Descriptions of Molecular Structure

inferred← citeshttps://doi.org/10.2478/s11532-011-0064-0openalex-snapshot

QSAR modeling of anxiolytic activity taking into account the presence of keto- and enol-tautomers by balance of correlations with ideal slopes

inferred← citeshttps://doi.org/10.3390/molecules25184275openalex-snapshot

Preparation and Characterization of Inclusion Complexes of β-Cyclodextrin and Phenolics from Wheat Bran by Combination of Experimental and Computational Techniques

inferred← citeshttps://doi.org/10.3762/bjnano.15.93openalex-snapshot

Introducing third-generation periodic table descriptors for nano-qRASTR modeling of zebrafish toxicity of metal oxide nanoparticles

inferred← citeshttps://doi.org/10.3762/bjnano.8.78openalex-snapshot

Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C60 fullerene using Nano-QSPR

inferred← citeshttps://doi.org/10.4018/978-1-4666-8136-1.ch012openalex-snapshot

Computational Techniques Application in Environmental Exposure Assessment

inferred← citeshttps://doi.org/10.4018/ijqspr.2017010107openalex-snapshot

Modeling of Radiometal Complexation Formation with Bifunctional Coupling Agents Using Ligand-Metal Interaction Profile

inferred← citeshttps://doi.org/10.4018/ijqspr.2018070105openalex-snapshot

QSAR Modeling Using Quantum Chemical Descriptors of Benzimidazole Analogues With Antiparasitic Properties

inferred← citeshttps://doi.org/10.4155/fmc.11.11openalex-snapshot

Informatics, Machine Learning and Computational Medicinal Chemistry

inferred← citeshttps://doi.org/10.6023/cjoc202512023openalex-snapshot

Research Progress of Machine Learning in Surfactant Performance Prediction and Design

inferred← citeshttps://doi.org/10.70675/532ad464z0112z4e4fz9a2az0e67f20e409copenalex-snapshot

Multivalent systems based on viologen units : redox behaviour and recognition properties by cucurbit[n]urils

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