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Replacement Method and Enhanced Replacement Method Versus the Genetic Algorithm Approach for the Selection of Molecular Descriptors in QSPR/QSAR Theories

https://doi.org/10.1021/ci100103r
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What this work says

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

inferredcites →https://doi.org/10.1002/9783527628766openalex-snapshot
Molecular Descriptors for Chemoinformatics
inferredcites →https://doi.org/10.1002/qsar.200860057openalex-snapshot
Quantitative Structure‐Toxicity Models for Heterogeneous Aliphatic Compounds
inferredcites →https://doi.org/10.1002/qsar.200960065openalex-snapshot
Anticonvulsant Activity of Ringed Enaminones: A QSAR Study
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.2007.01.039openalex-snapshot
QSAR analysis for heterocyclic antifungals
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.chemolab.2005.12.002openalex-snapshot
Application of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential
inferredcites →https://doi.org/10.1016/j.chemolab.2007.05.001openalex-snapshot
Application of the replacement method as novel variable selection in QSPR. 2. Soil sorption coefficients
inferredcites →https://doi.org/10.1016/j.chemolab.2007.08.006openalex-snapshot
Prediction of aqueous toxicity for heterogeneous phenol derivatives by QSAR
inferredcites →https://doi.org/10.1016/j.chemolab.2008.02.005openalex-snapshot
Modified and enhanced replacement method for the selection of molecular descriptors in QSAR and QSPR theories
inferredcites →https://doi.org/10.1016/j.chemosphere.2008.05.024openalex-snapshot
A novel approach to predict aquatic toxicity from molecular structure
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.cplett.2008.08.003openalex-snapshot
QSPR study of solvent quenching of the 5D0→7F2 emission of Eu(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate)3
inferredcites →https://doi.org/10.1016/j.ejmech.2007.11.009openalex-snapshot
QSAR modeling of the interaction of flavonoids with GABA(A) receptor
inferredcites →https://doi.org/10.1016/j.jfluchem.2006.12.011openalex-snapshot
QSPR analysis of fluorophilicity for organic compounds
inferredcites →https://doi.org/10.1016/j.jmgm.2009.03.002openalex-snapshot
Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds
inferredcites →https://doi.org/10.1016/j.scitotenv.2009.09.041openalex-snapshot
QSAR analysis on Spodoptera litura antifeedant activities for flavone derivatives
inferredcites →https://doi.org/10.1016/s0165-6147(00)89046-xopenalex-snapshot
QSAR: Hansch analysis and related approaches
inferredcites →https://doi.org/10.1016/s0306-4573(97)88274-xopenalex-snapshot
An introduction to genetic algorithms
inferredcites →https://doi.org/10.1016/s1093-3263(01)00123-1openalex-snapshot
Beware of q2!
inferredcites →https://doi.org/10.1021/ci00020a020openalex-snapshot
Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
inferredcites →https://doi.org/10.1021/ci900075fopenalex-snapshot
New Hybrid Genetic Based Support Vector Regression as QSAR Approach for Analyzing Flavonoids-GABA(A) Complexes
inferredcites →https://doi.org/10.1021/jm9507035openalex-snapshot
Evolutionary Optimization in Quantitative Structure−Activity Relationship: An Application of Genetic Neural Networks
inferredcites →https://doi.org/10.1063/1.1699114openalex-snapshot
Equation of State Calculations by Fast Computing Machines
inferredcites →https://doi.org/10.1080/10629360412331319835openalex-snapshot
In silicomodelling of ADMET—a minireview of work from 2000 to 2004
inferredcites →https://doi.org/10.1126/science.220.4598.671openalex-snapshot
Optimization by Simulated Annealing
inferredcites →https://doi.org/10.2307/1267833openalex-snapshot
Applied Regression Analysis
inferredcites →https://doi.org/10.3390/i8050363openalex-snapshot
Introducing Spectral Structure Activity Relationship (S-SAR) Analysis. Application to Ecotoxicology
inferredcites →https://doi.org/10.3390/i8080842openalex-snapshot
A Spectral-SAR Model for the Anionic-Cationic Interaction in Ionic Liquids: Application to Vibrio fischeri Ecotoxicity
inferredcites →https://doi.org/10.3390/ijms10031193openalex-snapshot
Quantum-SAR Extension of the Spectral-SAR Algorithm. Application to Polyphenolic Anticancer Bioactivity
inferredcites →https://doi.org/10.3390/ijms10104474openalex-snapshot
Köln-Timişoara Molecular Activity Combined Models toward Interspecies Toxicity Assessment

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9783527645121.ch5openalex-snapshot
Partial‐Order Ranking and Linear Modeling: Their Use in Predictive QSAR/QSPR Studies
inferred← citeshttps://doi.org/10.1002/cem.2415openalex-snapshot
Novel algorithm to select basis functions in spline regression: applications in quantitative structure–activity relationship studies
inferred← citeshttps://doi.org/10.1002/minf.201100119openalex-snapshot
QSPR Study of Valproic Acid and Its Functionalized Derivatives
inferred← citeshttps://doi.org/10.1007/3418_2020_47openalex-snapshot
Ligand Design for Asymmetric Catalysis: Combining Mechanistic and Chemoinformatics Approaches
inferred← citeshttps://doi.org/10.1007/s00044-014-1121-yopenalex-snapshot
Quantitative structure activity relationship and binding investigation of N-alkyl glycine amides as inhibitors of Leukotriene A4 hydrolase
inferred← citeshttps://doi.org/10.1007/s00044-014-1183-xopenalex-snapshot
k-nearest neighbor molecular field analysis based 3D-QSAR and in silico ADME/T studies of cinnamoyl derivatives as HIV-1 integrase inhibitors
inferred← citeshttps://doi.org/10.1007/s00044-016-1742-4openalex-snapshot
Dihydrofolate reductase inhibitors: a quantitative structure–activity relationship study using 2D-QSAR and 3D-QSAR methods
inferred← citeshttps://doi.org/10.1007/s00044-018-2232-7openalex-snapshot
Synthesis, anti-parasitic activity and QSAR study of a new library of polysubstituted tetrahydronaphtho[1,2-b]azepines
inferred← citeshttps://doi.org/10.1007/s00894-011-1024-5openalex-snapshot
Application of electron conformational–genetic algorithm approach to 1,4-dihydropyridines as calcium channel antagonists: pharmacophore identification and bioactivity prediction
inferred← citeshttps://doi.org/10.1007/s00894-017-3489-3openalex-snapshot
What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
inferred← citeshttps://doi.org/10.1007/s10822-024-00567-zopenalex-snapshot
Development of QSARs for cysteine-containing di- and tripeptides with antioxidant activity:influence of the cysteine position
inferred← citeshttps://doi.org/10.1007/s10967-014-3377-6openalex-snapshot
Quantitative structure property relationships on formation constants of radiometals for radiopharmaceuticals applications
inferred← citeshttps://doi.org/10.1007/s10967-022-08756-6openalex-snapshot
Chemometrics-assisted inductively coupled plasma-optical emission spectrometry method for determination of natural zinc isotopes
inferred← citeshttps://doi.org/10.1007/s10973-022-11904-5openalex-snapshot
Predicting thermal decomposition temperatures of imidazolium-based energetic ionic liquids using norm indexes
inferred← citeshttps://doi.org/10.1007/s10973-024-13559-wopenalex-snapshot
Prediction of the heats of combustion for food-related organic compounds. A quantitative structure–property relationship (QSPR) study
inferred← citeshttps://doi.org/10.1007/s11051-013-2028-0openalex-snapshot
QSAR studies of the dispersion of SWNTs in different organic solvents
inferred← citeshttps://doi.org/10.1007/s11224-012-9995-0openalex-snapshot
QSAR modeling of endpoints for peptides which is based on representation of the molecular structure by a sequence of amino acids
inferred← citeshttps://doi.org/10.1007/s11224-015-0636-2openalex-snapshot
QSPR models for estimating retention in HPLC with the p solute polarity parameter based on the Monte Carlo method
inferred← citeshttps://doi.org/10.1007/s13197-019-04024-wopenalex-snapshot
QSAR studies of the antioxidant activity of anthocyanins
inferred← citeshttps://doi.org/10.1007/s41870-022-00892-2openalex-snapshot
Ternary selection based Hybrid Evolutionary Algorithm for maximizing water retention on magic squares
inferred← citeshttps://doi.org/10.1016/j.chemolab.2011.12.003openalex-snapshot
CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches
inferred← citeshttps://doi.org/10.1016/j.chemolab.2012.03.016openalex-snapshot
QSAR study of the DPPH radical scavenging activity of di(hetero)arylamines derivatives of benzo[b]thiophenes, halophenols and caffeic acid analogues
inferred← citeshttps://doi.org/10.1016/j.chemolab.2013.12.005openalex-snapshot
Predictive QSAR study of chalcone derivatives cytotoxicity activity against HT-29 human colon adenocarcinoma cell lines
inferred← citeshttps://doi.org/10.1016/j.chemolab.2014.03.003openalex-snapshot
Conformation-independent QSAR on c-Src tyrosine kinase inhibitors
inferred← citeshttps://doi.org/10.1016/j.chemolab.2014.04.005openalex-snapshot
Replacement based non-linear data reduction in radial basis function networks QSAR modeling
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.03.001openalex-snapshot
Application of k-means clustering, linear discriminant analysis and multivariate linear regression for the development of a predictive QSAR model on 5-lipoxygenase inhibitors
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.06.011openalex-snapshot
Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.06.016openalex-snapshot
Chemometrics tools in QSAR/QSPR studies: A historical perspective
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.10.007openalex-snapshot
Enhanced replacement method integration with genetic algorithms populations in QSAR and QSPR theories
inferred← citeshttps://doi.org/10.1016/j.chemolab.2016.06.002openalex-snapshot
Predicting the biological activities of triazole derivatives as SGLT2 inhibitors using multilayer perceptron neural network, support vector machine, and projection pursuit regression models
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2016.05.002openalex-snapshot
Linear and nonlinear models for predicting fish bioconcentration factors for pesticides
inferred← citeshttps://doi.org/10.1016/j.chroma.2016.12.065openalex-snapshot
An orientation sensitive approach in biomolecule interaction quantitative structure–activity relationship modeling and its application in ion-exchange chromatography
inferred← citeshttps://doi.org/10.1016/j.chroma.2017.06.047openalex-snapshot
Orientation of monoclonal antibodies in ion-exchange chromatography: A predictive quantitative structure–activity relationship modeling approach
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2012.07.022openalex-snapshot
QSAR study of liver specificity of carcinogenicity of N-nitroso compounds
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2013.11.019openalex-snapshot
3D-QSAR studies on the toxicity of substituted benzenes to Tetrahymena pyriformis: CoMFA, CoMSIA and VolSurf approaches
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2015.09.024openalex-snapshot
Quantitative Structure–Antifungal Activity Relationships for cinnamate derivatives
inferred← citeshttps://doi.org/10.1016/j.ecoenv.2016.01.020openalex-snapshot
Application of quantitative structure-property relationship analysis to estimate the vapor pressure of pesticides
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.02.057openalex-snapshot
QSAR on antiproliferative naphthoquinones based on a conformation-independent approach
inferred← citeshttps://doi.org/10.1016/j.ejps.2014.05.029openalex-snapshot
QSAR models for thiophene and imidazopyridine derivatives inhibitors of the Polo-Like Kinase 1
inferred← citeshttps://doi.org/10.1016/j.jclepro.2025.146309openalex-snapshot
A critical review on molecular modeling approaches for green solvent screening in the extractive removal of aromatic sulfur-containing, aromatic nitrogen-containing, and aromatic hydrocarbon compounds from fossil fuels
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2020.122964openalex-snapshot
Prediction of toxicity of Ionic Liquids based on GC-COSMO method
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107821openalex-snapshot
Antiprotozoal QSAR modelling for trypanosomiasis (Chagas disease) based on thiosemicarbazone and thiazole derivatives
inferred← citeshttps://doi.org/10.1016/j.jsps.2015.03.012openalex-snapshot
Alignment independent 3D-QSAR, quantum calculations and molecular docking of Mer specific tyrosine kinase inhibitors as anticancer drugs
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2016.01.057openalex-snapshot
Encoding alternatives for the prediction of polyacrylates glass transition temperature by quantitative structure–property relationships
inferred← citeshttps://doi.org/10.1016/j.molliq.2014.03.012openalex-snapshot
QSPR prediction of gas-to-ionic liquid partition coefficient of organic solutes dissolved in 1-(2-hydroxyethyl)-1-methylimidazolium tris(pentafluoroethyl)trifluorophosphate using the replacement method and support vector regression
inferred← citeshttps://doi.org/10.1016/j.molliq.2014.11.025openalex-snapshot
Prediction of gas-to-ionic liquid partition coefficient of organic solutes dissolved in 1-(2-methoxyethyl)-1-methylpyrrolidinium tris(pentafluoroethyl)trifluorophosphate using QSPR approaches
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.113780openalex-snapshot
Prediction of the thermal decomposition temperatures of imidazolium ILs based on norm indexes
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.116067openalex-snapshot
Investigating fluorescence quenching of cysteine-functionalized carbon quantum dots by heavy metal ions: Experimental and QSPR studies
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/10.1021/ci200079bopenalex-snapshot
Advances in the Replacement and Enhanced Replacement Method in QSAR and QSPR Theories
inferred← citeshttps://doi.org/10.1021/jf203374ropenalex-snapshot
Quantitative Structure–Activity Relationships of Mosquito Larvicidal Chalcone Derivatives
inferred← citeshttps://doi.org/10.1021/tx2004097openalex-snapshot
Predicting Carcinogenicity and Understanding the Carcinogenic Mechanism of N-Nitroso Compounds Using a TOPS-MODE Approach
inferred← citeshttps://doi.org/10.1080/00319104.2014.915710openalex-snapshot
QSPR prediction of gas-to-methanol solvation enthalpy of organic compounds using replacement method and support vector machine
inferred← citeshttps://doi.org/10.1080/1023666x.2017.1358847openalex-snapshot
Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships
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.2016.1158734openalex-snapshot
QSAR models for predicting octanol/water and organic carbon/water partition coefficients of polychlorinated biphenyls
inferred← citeshttps://doi.org/10.1080/1062936x.2017.1397056openalex-snapshot
Impact assessment of the rational selection of training and test sets on the predictive ability of QSAR models
inferred← citeshttps://doi.org/10.1080/1062936x.2018.1538059openalex-snapshot
An exploratory study using QICAR models for prediction of adsorption capacity of multi-walled carbon nanotubes for heavy metal ions
inferred← citeshttps://doi.org/10.1080/1062936x.2020.1777583openalex-snapshot
Predicting pungency and understanding the pungency mechanism of capsaicinoids using TOPS-MODE approach
inferred← citeshttps://doi.org/10.1080/10799893.2017.1414844openalex-snapshot
Identification of new potential HIV-1 reverse transcriptase inhibitors by QSAR modeling and structure-based virtual screening
inferred← citeshttps://doi.org/10.1080/1536383x.2012.702157openalex-snapshot
An Alignment Independent 3D-QSAR Modeling of Dispersibility of Single-walled Carbon Nanotubes in Different Organic Solvents
inferred← citeshttps://doi.org/10.1134/s0036024416090119openalex-snapshot
Prediction of solvation enthalpy of gaseous organic compounds in propanol
inferred← citeshttps://doi.org/10.1155/tswj/1158756openalex-snapshot
Sustainable Control of Carbon Emissions and Energy Consumption Through a Green Data Center Approach
inferred← citeshttps://doi.org/10.1186/s12929-014-0084-0openalex-snapshot
QSAR analysis on tacrine-related acetylcholinesterase inhibitors
inferred← citeshttps://doi.org/10.1201/b19853-2openalex-snapshot
Overview and Recent Advances in QSAR Studies
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Overview and Recent Advances in QSAR Studies
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A glimpse at molecular descriptor selection algorithms in QSAR studies: including advantages and problems
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Quantitative structure-activity relationships of antimicrobial fatty acids and derivatives against Staphylococcus aureus
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3996922/v1openalex-snapshot
Development of QSARs for Cysteine-containing di- and tripeptides with antioxidant activity. Influence of the cysteine position
inferred← citeshttps://doi.org/10.2174/157018011795906758openalex-snapshot
Exploring the Structure Activity Relationships of Imidazole Containing Tetrahydrobenzodiazepines as Farnesyltransferase Inhibitors: A QSAR Study
inferred← citeshttps://doi.org/10.2174/157488612804096623openalex-snapshot
QSAR Study for Carcinogenicity in a Large Set of Organic Compounds
inferred← citeshttps://doi.org/10.2174/1574893611666151109193016openalex-snapshot
Integrated Application of Enhanced Replacement Method and Ensemble Learning for the Prediction of BCRP/ABCG2 Substrates
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Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents
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Exploratory and machine learning analysis of the stability constants of Hg II - triazene ligands complexes
inferred← citeshttps://doi.org/10.3390/app132312935openalex-snapshot
Analysis of Structure–Activity Relationships of Food-Derived DPP IV-Inhibitory Di- and Tripeptides Using Interpretable Descriptors
inferred← citeshttps://doi.org/10.3390/ph15060687openalex-snapshot
In Silico Antiprotozoal Evaluation of 1,4-Naphthoquinone Derivatives against Chagas and Leishmaniasis Diseases Using QSAR, Molecular Docking, and ADME Approaches
inferred← citeshttps://doi.org/10.3390/pharmaceutics4030343openalex-snapshot
Design of Skin Penetration Enhancers Using Replacement Methods for the Selection of the Molecular Descriptors
inferred← citeshttps://doi.org/10.35537/10915/136180openalex-snapshot
Desarrollo de filtros in silico orientados a optimizar el desarrollo de nuevos fármacos destinados al sistema nervioso central
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Topología molecular aplicada al reconocimiento de sustratos de la Proteína de Resistencia del Cáncer de Mama (BCRP)
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Improvement of the Prediction Power of the CoMFA and CoMSIA Models of Histamine H3 Antagonists by Different Variable Selection Methods
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An Introduction to the Basic Concepts in QSAR-Aided Drug Design
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An Introduction to the Basic Concepts in QSAR-Aided Drug Design
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Modeling of Radiometal Complexation Formation with Bifunctional Coupling Agents Using Ligand-Metal Interaction Profile
inferred← citeshttps://doi.org/10.5012/bkcs.2012.33.5.1527openalex-snapshot
A New Variable Selection Method Based on Mutual Information Maximization by Replacing Collinear Variables for Nonlinear Quantitative Structure-Property Relationship Models
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Density functional theory based quantitative structure-property relationship studies on coumarin-based prodrugs
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Feature Selection Methods in QSAR Studies
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