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Hydrophobicity versus electrophilicity: A new protocol toward quantitative structure–toxicity relationship

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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/(sici)1521-3838(199804)17:02<131::aid-qsar131>3.0.co;2-lopenalex-snapshot
Quantitative Structure-Activity Relationships of Chemicals Acting by Non-polar Narcosis—Theoretical Considerations
inferredcites →https://doi.org/10.1002/3527606173openalex-snapshot
Chemical Hardness
inferredcites →https://doi.org/10.1002/etc.5620160514openalex-snapshot
Predicting modes of toxic action from chemical structure: Acute toxicity in the fathead minnow ( Pimephales promelas )
inferredcites →https://doi.org/10.1002/minf.201000061openalex-snapshot
Best Practices for QSAR Model Development, Validation, and Exploitation
inferredcites →https://doi.org/10.1002/minf.201000173openalex-snapshot
Interpretation of QSAR Models Based on Random Forest Methods
inferredcites →https://doi.org/10.1002/qsar.19960150406openalex-snapshot
Quantum‐chemical Descriptors for Estimating the Acute Toxicity of Substituted Benzenes to the Guppy (Poecilia reticulata) and Fathead Minnow (Pimephales promelas)
inferredcites →https://doi.org/10.1007/978-3-540-36213-5_10openalex-snapshot
A Novel Approach to QSPR/QSAR Based on Neural Networks for Structures
inferredcites →https://doi.org/10.1007/s00044-010-9501-4openalex-snapshot
Comparative quantitative structure–activity relationship study of some 1-aminocyclopentyl-3-carboxyamides as CCR2 inhibitors using stepwise MLR, FA-MLR, and GA-PLS
inferredcites →https://doi.org/10.1007/s00044-012-0430-2openalex-snapshot
QSAR analysis of some 1-(3,3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 inhibitors using genetic algorithm-least square support vector machine
inferredcites →https://doi.org/10.1007/s10044-016-0566-7openalex-snapshot
A fast BP networks with dynamic sample selection for handwritten recognition
inferredcites →https://doi.org/10.1007/s11030-005-9009-xopenalex-snapshot
Analyzing Toxicity Through Electrophilicity
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/c2014-0-00286-9openalex-snapshot
Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment
inferredcites →https://doi.org/10.1016/j.asoc.2013.10.033openalex-snapshot
Improving drug discovery using hybrid softcomputing methods
inferredcites →https://doi.org/10.1016/j.asoc.2017.09.040openalex-snapshot
Deep neural network in QSAR studies using deep belief network
inferredcites →https://doi.org/10.1016/j.bmc.2004.08.013openalex-snapshot
Electrophilicity index as a possible descriptor of biological activity
inferredcites →https://doi.org/10.1016/j.ejmech.2007.01.028openalex-snapshot
An atom counting strategy towards analyzing the biological activity of sex hormones
inferredcites →https://doi.org/10.1016/j.ejmech.2009.12.066openalex-snapshot
Application of PC-ANN and PC-LS-SVM in QSAR of CCR1 antagonist compounds: A comparative study
inferredcites →https://doi.org/10.1016/j.ejmech.2010.07.010openalex-snapshot
QSAR study of anthranilic acid sulfonamides as inhibitors of methionine aminopeptidase-2 using LS-SVM and GRNN based on principal components
inferredcites →https://doi.org/10.1016/j.jbi.2017.05.002openalex-snapshot
Character-level neural network for biomedical named entity recognition
inferredcites →https://doi.org/10.1016/s0968-0896(02)00055-xopenalex-snapshot
Study on quantitative structure–toxicity relationships of benzene derivatives acting by narcosis
inferredcites →https://doi.org/10.1016/s1093-3263(01)00123-1openalex-snapshot
Beware of q2!
inferredcites →https://doi.org/10.1021/ci000459copenalex-snapshot
Quantitative Structure−Activity Relationship Studies Using Gaussian Processes
inferredcites →https://doi.org/10.1021/ci020039iopenalex-snapshot
QSAR/QSPR Studies Using Probabilistic Neural Networks and Generalized Regression Neural Networks
inferredcites →https://doi.org/10.1021/ci049628+openalex-snapshot
k Nearest Neighbors QSAR Modeling as a Variational Problem: Theory and Applications
inferredcites →https://doi.org/10.1021/ci0501286openalex-snapshot
Three-Dimensional QSAR Using the k-Nearest Neighbor Method and Its Interpretation
inferredcites →https://doi.org/10.1021/ci060149fopenalex-snapshot
Melting Point Prediction Employing k -Nearest Neighbor Algorithms and Genetic Parameter Optimization
inferredcites →https://doi.org/10.1021/ci200128wopenalex-snapshot
Classifying Molecules Using a Sparse Probabilistic Kernel Binary Classifier
inferredcites →https://doi.org/10.1021/ci300435jopenalex-snapshot
In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window
inferredcites →https://doi.org/10.1021/cr0102009openalex-snapshot
Chem-Bioinformatics: Comparative QSAR at the Interface between Chemistry and Biology
inferredcites →https://doi.org/10.1021/cr040109fopenalex-snapshot
Electrophilicity Index
inferredcites →https://doi.org/10.1021/cr078014bopenalex-snapshot
Update 1 of: Electrophilicity Index
inferredcites →https://doi.org/10.1021/cr100149popenalex-snapshot
Update 2 of: Electrophilicity Index
inferredcites →https://doi.org/10.1021/cr950202ropenalex-snapshot
Quantum-Chemical Descriptors in QSAR/QSPR Studies
inferredcites →https://doi.org/10.1021/cr990029popenalex-snapshot
Conceptual Density Functional Theory
inferredcites →https://doi.org/10.1021/ja004761dopenalex-snapshot
Origin 6.0: Scientific Data Analysis and Graphing Software Origin Lab Corporation (formerly Microcal Software, Inc.). Web site: www.originlab.com. Commercial price: $595. Academic price: $446
inferredcites →https://doi.org/10.1021/ja01478a001openalex-snapshot
Electronegativity
inferredcites →https://doi.org/10.1021/ja983494xopenalex-snapshot
Electrophilicity Index
inferredcites →https://doi.org/10.1021/jm00300a040openalex-snapshot
Parabolic relation between drug potency and hydrophobicity
inferredcites →https://doi.org/10.1021/jp035620bopenalex-snapshot
Chemical Reactivity Profiles of Two Selected Polychlorinated Biphenyls
inferredcites →https://doi.org/10.1021/jp055849mopenalex-snapshot
pKa Prediction Using Group Philicity
inferredcites →https://doi.org/10.1021/tx050322mopenalex-snapshot
Group Philicity and Electrophilicity as Possible Descriptors for Modeling Ecotoxicity Applied to Chlorophenols
inferredcites →https://doi.org/10.1038/194178b0openalex-snapshot
Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients
inferredcites →https://doi.org/10.1063/1.2810360openalex-snapshot
Introduction to the Theory of Neural Computation
inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot
Density-functional thermochemistry. III. The role of exact exchange
inferredcites →https://doi.org/10.1080/10629360601054255openalex-snapshot
The role of the European Chemicals Bureau in promoting the regulatory use of (Q)SAR methods
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1109/icnc.2010.5584434openalex-snapshot
QSAR studies of hallucinogenic phenylalkylamines by using neural network and support vector machine approaches
inferredcites →https://doi.org/10.1109/msp.2012.2205597openalex-snapshot
Deep Neural Networks for Acoustic Modeling in Speech Recognition: The Shared Views of Four Research Groups
inferredcites →https://doi.org/10.1201/9780203913390.ch11openalex-snapshot
Reactivity Descriptors
inferredcites →https://doi.org/10.1201/9781420065442openalex-snapshot
Chemical Reactivity Theory
inferredcites →https://doi.org/10.1504/ijapr.2016.076987openalex-snapshot
Performance enhancement of the pattern recalling efficiency of Hopfield neural network using genetic algorithm for cursive handwritten character recognition
inferredcites →https://doi.org/10.2174/15701808113109990054openalex-snapshot
Improvement of Virtual Screening Predictions using Computational Intelligence Methods

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/jcc.26886openalex-snapshot
Electrophilicity index revisited
inferred← citeshttps://doi.org/10.1002/poc.4359openalex-snapshot
Variation in electrophilicity on electronic excitation
inferred← citeshttps://doi.org/10.1002/qua.26097openalex-snapshot
Quantitative structure‐toxicity relationship: An “in silico study” using electrophilicity and hydrophobicity as descriptors
inferred← citeshttps://doi.org/10.1002/slct.202503057openalex-snapshot
Comprehensive Computational Investigation of 6‐(Benzyloxy)‐1‐Methyl‐4‐(Prop‐2‐en‐1‐yl)Naphthalene: DFT Analysis, Molecular Docking, and Dynamics Simulations
inferred← citeshttps://doi.org/10.1007/978-1-0716-0150-1_27openalex-snapshot
Quantitative Structure-Toxicity Relationship Models Based on Hydrophobicity and Electrophilicity
inferred← citeshttps://doi.org/10.1007/978-3-031-28401-4_11openalex-snapshot
Quasi-SMILES as a Tool for Peptide QSAR Modelling
inferred← citeshttps://doi.org/10.1007/978-3-031-67841-7_5openalex-snapshot
Quantitative Structure-Activity Analysis Using Conceptual DFT and Information Theory-based Descriptors
inferred← citeshttps://doi.org/10.1007/978-3-031-78736-2_7openalex-snapshot
In Silico QSPR Studies Based on CDFT and IT Descriptors
inferred← citeshttps://doi.org/10.1007/s00214-020-02652-6openalex-snapshot
Revisiting immiscibility through DFT chemical descriptors
inferred← citeshttps://doi.org/10.1007/s10910-023-01457-9openalex-snapshot
A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls
inferred← citeshttps://doi.org/10.1007/s12039-024-02250-0openalex-snapshot
QSPR models for n-octanol/water partition coefficient and enthalpy of vaporization using CDFT and information theory-based descriptors
inferred← citeshttps://doi.org/10.1007/s12039-025-02401-xopenalex-snapshot
Application of CDFT and IT-based descriptors in analyzing structure, properties, reactivity and toxicity
inferred← citeshttps://doi.org/10.1007/s12039-026-02481-3openalex-snapshot
Exploring the synergy between technique and timescale in simulations: From biomolecules to biomaterials
inferred← citeshttps://doi.org/10.1016/b978-0-443-18977-7.00001-9openalex-snapshot
DFT for reactivity studies/conceptual DFT: History, current state, and perspectives
inferred← citeshttps://doi.org/10.1016/b978-0-443-36474-7.00023-5openalex-snapshot
Quantitative structure–property relationship modeling of physicochemical properties of environmentally relevant chemicals
inferred← citeshttps://doi.org/10.1016/j.chemolab.2021.104384openalex-snapshot
Quantum chemical descriptors in quantitative structure–activity relationship models and their applications
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2025.108571openalex-snapshot
Exploring the reactivity landscape of bioactive peptides using conceptual DFT and molecular modeling tools
inferred← citeshttps://doi.org/10.1016/j.jics.2021.100008openalex-snapshot
Chemical reactivity from a conceptual density functional theory perspective
inferred← citeshttps://doi.org/10.1016/j.tifs.2021.05.031openalex-snapshot
Application of quantitative structure-activity relationship to food-derived peptides: Methods, situations, challenges and prospects
inferred← citeshttps://doi.org/10.1016/j.yrtph.2021.104956openalex-snapshot
Determination of “fitness-for-purpose” of quantitative structure-activity relationship (QSAR) models to predict (eco-)toxicological endpoints for regulatory use
inferred← citeshttps://doi.org/10.1039/d0sc07017copenalex-snapshot
Conceptual density functional theory based electronic structure principles
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/10.1080/07366299.2020.1848410openalex-snapshot
Removal of Phenol and Monochlorophenols Pollution from Aqueous Solutions with HDTMA-Modified Halloysite
inferred← citeshttps://doi.org/10.1134/s1070428025602584openalex-snapshot
Antimicrobial and Anticancer Potentials of Various Quinazoline Derivatives (A Review)
inferred← citeshttps://doi.org/10.3389/fchem.2021.737579openalex-snapshot
Thermodynamics-Based Model Construction for the Accurate Prediction of Molecular Properties From Partition Coefficients
inferred← citeshttps://doi.org/10.3390/ph15111383openalex-snapshot
Quantitative Structure–Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective
inferred← citeshttps://doi.org/10.4018/ijqspr.2021070102openalex-snapshot
Biological Activity, Physical Properties, and Toxicity
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