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Modeling Robust QSAR. 2. Iterative Variable Elimination Schemes for CoMSA: Application for Modeling Benzoic Acid pKaValues
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/0470845015.cca030openalex-snapshot
Comparative Molecular Field Analysis (CoMFA)
inferredcites →https://doi.org/10.1002/qsar.19940130306openalex-snapshot
Variable Selection in QSAR Studies. I. An Evolutionary Algorithm
inferredcites →https://doi.org/10.1002/qsar.19940130403openalex-snapshot
Variable Selection in QSAR Studies. II. A Highly Efficient Combination of Systematic Search and Evolution
inferredcites →https://doi.org/10.1002/qua.10362openalex-snapshot
Substituent effects on the electronic structure and p K a of benzoic acid
inferredcites →https://doi.org/10.1002/qua.560170612openalex-snapshot
How similar is a molecule to another? An electron density measure of similarity between two molecular structures
inferredcites →https://doi.org/10.1016/j.chemolab.2004.12.011openalex-snapshot
Performance of some variable selection methods when multicollinearity is present
inferredcites →https://doi.org/10.1016/s0045-6535(03)00354-0openalex-snapshot
HQSAR and CoMFA approaches in predicting reactivity of halogenated compounds with hydroxyl radicals
inferredcites →https://doi.org/10.1016/s0097-8485(00)00064-4openalex-snapshot
The comparative molecular surface analysis (COMSA): a novel tool for molecular design
inferredcites →https://doi.org/10.1016/s0097-8485(02)00023-2openalex-snapshot
New molecular surface-based 3D-QSAR method using Kohonen neural network and 3-way PLS
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/s0169-7439(03)00112-6openalex-snapshot
3D-QSAR study of antifungal N-myristoyltransferase inhibitors by comparative molecular surface analysis
inferredcites →https://doi.org/10.1021/ac960321mopenalex-snapshot
Elimination of Uninformative Variables for Multivariate Calibration
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/ci010031topenalex-snapshot
The Comparative Molecular Surface Analysis (COMSA) − A Nongrid 3D QSAR Method by a Coupled Neural Network and PLS System: Predicting pKa Values of Benzoic and Alkanoic Acids
inferredcites →https://doi.org/10.1021/ci020038qopenalex-snapshot
The Comparative Molecular Surface Analysis (CoMSA) with Modified Uniformative Variable Elimination-PLS (UVE-PLS) Method: Application to the Steroids Binding the Aromatase Enzyme
inferredcites →https://doi.org/10.1021/ci034118lopenalex-snapshot
Modeling Steric and Electronic Effects in 3D- and 4D-QSAR Schemes: Predicting Benzoic pKa Values and Steroid CBG Binding Affinities
inferredcites →https://doi.org/10.1021/ci049960lopenalex-snapshot
GRID Formalism for the Comparative Molecular Surface Analysis: Application to the CoMFA Benchmark Steroids, Azo Dyes, and HEPT Derivatives
inferredcites →https://doi.org/10.1021/ci960105eopenalex-snapshot
The Receptor-like Neural Network for Modeling Corticosteroid and Testosterone Binding Globulins
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/ja9718937openalex-snapshot
Construction of 3D-QSAR Models Using the 4D-QSAR Analysis Formalism
inferredcites →https://doi.org/10.1021/jm00016a003openalex-snapshot
PLS Analysis of Distance Matrixes To Detect Nonlinear Relationships between Biological Potency and Molecular Properties
inferredcites →https://doi.org/10.1021/jm00163a023openalex-snapshot
Structure-activity relationships of antifilarial antimycin analogs: a multivariate pattern recognition study
inferredcites →https://doi.org/10.1021/jm00163a024openalex-snapshot
Synthesis and structure-activity relationships of new 7-[3-(fluoromethyl)piperazinyl]- and -(fluorohomopiperazinyl)quinolone antibacterials
inferredcites →https://doi.org/10.1021/jo00008a028openalex-snapshot
Direct prediction of linear free energy substituent effects from 3D structures using comparative molecular field analysis. 1. Electronic effects of substituted benzoic acids
inferredcites →https://doi.org/10.1021/jo00008a029openalex-snapshot
Perimeter model and magnetic circular dichroism of porphyrin analogs
inferredcites →https://doi.org/10.1021/jo010234gopenalex-snapshot
Comparison of Quantum Chemical Parameters and Hammett Constants in Correlating pKaValues of Substituted Anilines
inferredcites →https://doi.org/10.1021/jo0267697openalex-snapshot
Computational Studies of Chiral Catalysts: A Comparative Molecular Field Analysis of an Asymmetric Diels−Alder Reaction with Catalysts Containing Bisoxazoline or Phosphinooxazoline Ligands
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.23485openalex-snapshot
Quantitative structure-property relationship modeling of Grätzel solar cell dyes
inferred← citeshttps://doi.org/10.1002/jcc.25166openalex-snapshot
Web‐4D‐QSAR: A web‐based application to generate 4D‐QSAR descriptors
inferred← citeshttps://doi.org/10.1007/978-3-319-23485-4_33openalex-snapshot
Variable Elimination Approaches for Data-Noise Reduction in 3D QSAR Calculations
inferred← citeshttps://doi.org/10.1007/s00044-009-9162-3openalex-snapshot
Study on the quantitative structure–toxicity relationships of benzoic acid derivatives in rats via oral LD50
inferred← citeshttps://doi.org/10.1007/s00044-012-0134-7openalex-snapshot
Simple and reliable prediction of toxicological activities of benzoic acid derivatives without using any experimental data or computer codes
inferred← citeshttps://doi.org/10.1007/s00044-014-1072-3openalex-snapshot
Quantitative structure–activity relationship (QSAR) studies as strategic approach in drug discovery
inferred← citeshttps://doi.org/10.1007/s00894-008-0373-1openalex-snapshot
Receptor independent and receptor dependent CoMSA modeling with IVE-PLS: application to CBG benchmark steroids and reductase activators
inferred← citeshttps://doi.org/10.1007/s00894-010-0684-xopenalex-snapshot
Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields
inferred← citeshttps://doi.org/10.1007/s13738-014-0506-7openalex-snapshot
A new approach for accurate prediction of toxicity of amino compounds
inferred← citeshttps://doi.org/10.1016/b978-0-323-89775-4.00018-3openalex-snapshot
Ligand-based drug designing
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Novel anti-viability ceramide analogs: Design, synthesis, and structure–activity relationship studies of substituted (S)-2-(benzylideneamino)-3-hydroxy-N-tetradecylpropanamides
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Accurate prediction of the toxicity of benzoic acid compounds in mice via oral without using any computer codes
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.06.006openalex-snapshot
Comparative QSTR studies for predicting mutagenicity of nitro compounds
inferred← citeshttps://doi.org/10.1016/j.jmgm.2014.11.010openalex-snapshot
Ligand-based 3D QSAR analysis of reactivation potency of mono- and bis-pyridinium aldoximes toward VX-inhibited rat acetylcholinesterase
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00498openalex-snapshot
Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines
inferred← citeshttps://doi.org/10.1021/ci200133wopenalex-snapshot
Predicting pKa Values of Substituted Phenols from Atomic Charges: Comparison of Different Quantum Mechanical Methods and Charge Distribution Schemes
inferred← citeshttps://doi.org/10.1021/ci500758wopenalex-snapshot
How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?
inferred← citeshttps://doi.org/10.1021/ci700025mopenalex-snapshot
Modeling Robust QSAR 3: SOM-4D-QSAR with Iterative Variable Elimination IVE-PLS: Application to Steroid, Azo Dye, and Benzoic Acid Series
inferred← citeshttps://doi.org/10.1021/ci700444zopenalex-snapshot
Enhancement of Ordinal CoMFA by Ridge Logistic Partial Least Squares
inferred← citeshttps://doi.org/10.1021/ci8001815openalex-snapshot
pKa Prediction of Monoprotic Small Molecules the SMARTS Way
inferred← citeshttps://doi.org/10.1021/jp909043aopenalex-snapshot
Theoretical Study on Acidities of (S)-Proline Amide Derivatives in DMSO and Its Implications for Organocatalysis
inferred← citeshttps://doi.org/10.1039/b9nj00333aopenalex-snapshot
Quantification of substituent effects using molecular electrostatic potentials: additive nature and proximity effects
inferred← citeshttps://doi.org/10.1039/c6ra15820jopenalex-snapshot
Multidimensional (3D/4D-QSAR) probability-guided pharmacophore mapping: investigation of activity profile for a series of drug absorption promoters
inferred← citeshttps://doi.org/10.1080/1062936x.2013.875061openalex-snapshot
Synthesis, antifeedant activity against Coleoptera and 3D QSAR study of alpha-asarone derivatives
inferred← citeshttps://doi.org/10.1080/17460441.2017.1336157openalex-snapshot
The advancement of multidimensional QSAR for novel drug discovery - where are we headed?
inferred← citeshttps://doi.org/10.1088/2632-2153/acefa7openalex-snapshot
Molecular machine learning with conformer ensembles
inferred← citeshttps://doi.org/10.1109/icengtechnol.2014.7016794openalex-snapshot
Drug design: The machine learning roles
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Calculations of dissociation constants of carboxylic acids by empirical and quantum-chemical DFT methods
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Empirical procedure for the calculation of ionization constants of organic compounds in water from their molecular volume
inferred← citeshttps://doi.org/10.1134/s1070428011100010openalex-snapshot
Modern methods for estimation of ionization constants of organic compounds in solution
inferred← citeshttps://doi.org/10.1186/1758-2946-5-18openalex-snapshot
Predicting pK a values from EEM atomic charges
inferred← citeshttps://doi.org/10.1517/17460441.1.7.693openalex-snapshot
Drug design using comparative molecular surface analysis
inferred← citeshttps://doi.org/10.2174/138620711795508403openalex-snapshot
Predicting the pKa of Small Molecules
inferred← citeshttps://doi.org/10.2174/1386207317666140205195252openalex-snapshot
Structure-Based Modeling of Dye-Fiber Affinity with SOM-4D-QSAR Paradigm: Application to Set of Anthraquinone Derivatives
inferred← citeshttps://doi.org/10.2174/156802610790232260openalex-snapshot
3D-QSAR in Drug Design - A Review
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