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Advances in the Replacement and Enhanced Replacement Method in QSAR and QSPR Theories

https://doi.org/10.1021/ci200079b

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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.540100208openalex-snapshot

Optimization of parameters for semiempirical methods I. Method

inferredcites →https://doi.org/10.1002/qsar.200960065openalex-snapshot

Anticonvulsant Activity of Ringed Enaminones: A QSAR Study

inferredcites →https://doi.org/10.1002/wics.51openalex-snapshot

Partial least squares regression and projection on latent structure regression (PLS Regression)

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.2008.06.004openalex-snapshot

QSAR prediction of inhibition of aldose reductase for flavonoids

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.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/10.1021/ci100103ropenalex-snapshot

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

inferredcites →https://doi.org/10.1021/ci100305gopenalex-snapshot

Consensus Ranking Approach to Understanding the Underlying Mechanism With QSAR

inferredcites →https://doi.org/10.1021/ci100306kopenalex-snapshot

Comparative Analysis of QSAR Models for Predicting pKa of Organic Oxygen Acids and Nitrogen Bases from Molecular Structure

inferredcites →https://doi.org/10.1021/ci100319nopenalex-snapshot

Identification of Descriptors Capturing Compound Class-Specific Features by Mutual Information Analysis

inferredcites →https://doi.org/10.1021/ci9003865openalex-snapshot

Ranking Chemical Structures for Drug Discovery: A New Machine Learning Approach

inferredcites →https://doi.org/10.1021/ci900471eopenalex-snapshot

Evaluation of Quantitative Structure−Activity Relationship Modeling Strategies: Local and Global Models

inferredcites →https://doi.org/10.1021/ja00205a001openalex-snapshot

Molecular mechanics. The MM3 force field for hydrocarbons. 1

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/10.1037//0033-2909.95.3.576openalex-snapshot

Effect of violation of normality on the t test of the correlation coefficient.

inferredcites →https://doi.org/10.1039/cs9952400279openalex-snapshot

QSPR: the correlation and quantitative prediction of chemical and physical properties from structure

inferredcites →https://doi.org/10.1063/1.1699114openalex-snapshot

Equation of State Calculations by Fast Computing Machines

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

What points at this work

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

inferred← citeshttps://doi.org/10.1002/jssc.201700603openalex-snapshot

Modeling and predicting the solute polarity parameter in reversed‐phase liquid chromatography using quantitative structure–property relationship approaches

inferred← citeshttps://doi.org/10.1002/minf.201100119openalex-snapshot

QSPR Study of Valproic Acid and Its Functionalized Derivatives

inferred← citeshttps://doi.org/10.1002/slct.201700436openalex-snapshot

Conformation‐Independent QSAR Study on Human Epidermal Growth Factor Receptor‐2 (HER2) Inhibitors

inferred← citeshttps://doi.org/10.1007/s00044-014-1029-6openalex-snapshot

Quantitative structure activity relationship and docking studies of imidazole-based derivatives as P-glycoprotein 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/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/s10822-013-9637-7openalex-snapshot

QSAR model based on weighted MCS trees approach for the representation of molecule data sets

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/s11051-013-2028-0openalex-snapshot

QSAR studies of the dispersion of SWNTs in different organic solvents

inferred← citeshttps://doi.org/10.1007/s11224-020-01683-wopenalex-snapshot

QSAR analysis of the acetylcholinesterase inhibitory activity of some tertiary amine derivatives of cinnamic acid

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.2013.07.008openalex-snapshot

Uninformative variable elimination assisted by Gram–Schmidt Orthogonalization/successive projection algorithm for descriptor selection in QSAR

inferred← citeshttps://doi.org/10.1016/j.chemolab.2013.08.004openalex-snapshot

Unsupervised selection of informative descriptors in QSAR study of anti-HIV activities of HEPT derivatives

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.2014.11.008openalex-snapshot

QSPR studies on refractive indices of structurally heterogeneous polymers

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.2016.01.007openalex-snapshot

Type (I, II) errors variable selection in quantitative structure activity relationships

inferred← citeshttps://doi.org/10.1016/j.chemolab.2016.04.007openalex-snapshot

A new structure-based model for estimation of true critical volume of multi-component mixtures

inferred← citeshttps://doi.org/10.1016/j.chemolab.2023.104877openalex-snapshot

New structure-based models for the prediction of flash point and autoignition temperatures of alkyl esters

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.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.ijrefrig.2013.12.007openalex-snapshot

Novel method for prediction of normal boiling point and enthalpy of vaporization at normal boiling point of pure refrigerants: A QSPR approach

inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107700openalex-snapshot

Prediction of critical properties of sulfur-containing compounds: New QSPR models

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.2014.02.012openalex-snapshot

Solubility prediction of pharmaceuticals in dioxane+water mixtures at various temperatures: Effects of different descriptors and feature selection methods

inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122697openalex-snapshot

Evaluation of the flammability characteristics of alkyl esters: New QSPR models

inferred← citeshttps://doi.org/10.1016/j.sajce.2023.11.001openalex-snapshot

Comparative analysis of preprocessing methods for molecular descriptors in predicting anti-cathepsin activity

inferred← citeshttps://doi.org/10.1016/j.tca.2015.01.006openalex-snapshot

Molecular based models for estimation of critical properties of pure refrigerants: Quantitative structure property relationship (QSPR) approach

inferred← citeshttps://doi.org/10.1016/j.tca.2018.11.012openalex-snapshot

New structure-based models for the prediction of flash point of multi-component organic mixtures

inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00621openalex-snapshot

Multiscale Topological Indices for the Quantitative Prediction of SARS CoV-2 Binding Affinity Change upon Mutations

inferred← citeshttps://doi.org/10.1038/s41598-023-40466-1openalex-snapshot

Structure-based modeling of critical micelle concentration (CMC) of anionic surfactants in brine using intelligent methods

inferred← citeshttps://doi.org/10.1055/s-0043-108553openalex-snapshot

QSAR Study of Artemisinin Analogues as Antimalarial Drugs by Neural Network and Replacement Method

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.2015.1064472openalex-snapshot

QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors

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.2016.1233138openalex-snapshot

QSPR studies for predicting polarity parameter of organic compounds in methanol using support vector machine and enhanced replacement method

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/10.1080/10799893.2017.1414844openalex-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/10.1080/17415993.2021.2017936openalex-snapshot

New empirical correlations for the prediction of critical properties and acentric factor of S-containing compounds

inferred← citeshttps://doi.org/10.1186/s12929-014-0084-0openalex-snapshot

QSAR analysis on tacrine-related acetylcholinesterase inhibitors

inferred← citeshttps://doi.org/10.1201/b19853-5openalex-snapshot

Considering the Molecular Conformational Flexibility in QSAR Studies

inferred← citeshttps://doi.org/10.1515/jncds-2024-0064openalex-snapshot

A glimpse at molecular descriptor selection algorithms in QSAR studies: including advantages and problems

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/10.2174/157340912801619076openalex-snapshot

An Integrated Drug Development Approach Applying Topological Descriptors

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

inferred← citeshttps://doi.org/10.3390/ph12020064openalex-snapshot

Assessment of Nonnucleoside Inhibitors Binding to HIV-1 Reverse Transcriptase Using HYDE Scoring

inferred← citeshttps://doi.org/10.35537/10915/57704openalex-snapshot

Topología molecular aplicada al reconocimiento de sustratos de la Proteína de Resistencia del Cáncer de Mama (BCRP)

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Una exploración a las relaciones cuantitativas entre datos espectrométricos y actividad a través de descriptores mecano-cuánticos

inferred← citeshttps://doi.org/10.4018/978-1-4666-8136-1.ch001openalex-snapshot

An Introduction to the Basic Concepts in QSAR-Aided Drug Design

inferred← citeshttps://doi.org/10.4018/978-1-5225-0549-5.ch002openalex-snapshot

An Introduction to the Basic Concepts in QSAR-Aided Drug Design

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

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

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