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Spectroscopic QSAR Methods and Self-Organizing Molecular Field Analysis for Relating Molecular Structure and Estrogenic Activity
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1006/taap.2000.9043openalex-snapshot
13C NMR and Electron Ionization Mass Spectrometric Data-Activity Relationship Model of Estrogen Receptor Binding
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NMR and molecular modeling in environmental chemistry: prediction of 13C chemical shifts in selected C10-chloroterpenes employing DFT/GIAO theory
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Electronic eigenvalue (EEVA): a new QSAR/QSPR descriptor for electronic substituent effects based on molecular orbital energies. A QSAR approach to the Ah receptor binding affinity of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs)
inferredcites →https://doi.org/10.1016/s0166-1280(02)00623-1openalex-snapshot
QSAR models in receptor-mediated effects: the nuclear receptor superfamily
inferredcites →https://doi.org/10.1016/s0223-5234(00)00141-0openalex-snapshot
The EVA spectral descriptor
inferredcites →https://doi.org/10.1016/s0968-0896(02)00375-9openalex-snapshot
Binding affinity prediction of novel estrogen receptor ligands using receptor-based 3-D QSAR methods
inferredcites →https://doi.org/10.1021/ci000331vopenalex-snapshot
Producing 13C NMR, Infrared Absorption, and Electron Ionization Mass Spectrometric Data Models of the Monodechlorination of Chlorobenzenes, Chlorophenols, and Chloroanilines
inferredcites →https://doi.org/10.1021/ci0004659openalex-snapshot
Polarizability Fields for Use in Three-Dimensional Quantitative Structure−Activity Relationship (3D-QSAR)
inferredcites →https://doi.org/10.1021/ci0103830openalex-snapshot
Evaluation of a Novel Electronic Eigenvalue (EEVA) Molecular Descriptor for QSAR/QSPR Studies: Validation Using a Benchmark Steroid Data Set
inferredcites →https://doi.org/10.1021/ci020058sopenalex-snapshot
Decision Forest: Combining the Predictions of Multiple Independent Decision Tree Models
inferredcites →https://doi.org/10.1021/ci025511eopenalex-snapshot
Comparative Structural Connectivity Spectra Analysis (CoSCoSA) Models of Steroid Binding to the Corticosteroid Binding Globulin
inferredcites →https://doi.org/10.1021/ci025516bopenalex-snapshot
QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology
inferredcites →https://doi.org/10.1021/ci025626iopenalex-snapshot
Assessing Model Fit by Cross-Validation
inferredcites →https://doi.org/10.1021/ci980033mopenalex-snapshot
Novel Variable Selection Quantitative Structure−Property Relationship Approach Based on the k -Nearest-Neighbor Principle
inferredcites →https://doi.org/10.1021/ci990038zopenalex-snapshot
Comparative Spectra Analysis (CoSA): Spectra as Three-Dimensional Molecular Descriptors for the Prediction of Biological Activities
inferredcites →https://doi.org/10.1021/es9628011openalex-snapshot
A Testing Deadline for Endocrine Disrupters: Testing for Fetal effects
inferredcites →https://doi.org/10.1021/ja00179a005openalex-snapshot
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
inferredcites →https://doi.org/10.1021/ja00179a006openalex-snapshot
Structure and energetics of C2H4Br+: ethylenebromonium ion vs. bromoethyl cations
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/jm9705521openalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationship Study of Nonsteroidal Estrogen Receptor Ligands Using the Comparative Molecular Field Analysis/Cross-Validated r2-Guided Region Selection Approach
inferredcites →https://doi.org/10.1021/jm9810607openalex-snapshot
Self-Organizing Molecular Field Analysis: A Tool for Structure−Activity Studies
inferredcites →https://doi.org/10.1023/a:1007988708826openalex-snapshot
Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application
inferredcites →https://doi.org/10.1023/a:1008012732081openalex-snapshot
Evaluation of a novel molecular vibration-based descriptor (EVA) for QSAR studies: 2. Model validation using a benchmark steroid dataset
inferredcites →https://doi.org/10.1023/a:1008115913787openalex-snapshot
Receptor-based 3D QSAR analysis of estrogen receptor ligands – merging the accuracy of receptor-based alignments with the computational efficiency of ligand-based methods
inferredcites →https://doi.org/10.1023/a:1008180020974openalex-snapshot
Evaluation of the EVA descriptor for QSAR studies: 3. The use of a genetic algorithm to search for models with enhanced predictive properties (EVA_GA)
inferredcites →https://doi.org/10.1023/a:1011959120313openalex-snapshot
Developing 13C NMR quantitative spectrometric data-activity relationship (QSDAR) models of steroid binding to the corticosteroid binding globulin
inferredcites →https://doi.org/10.1080/1062936021000020044openalex-snapshot
Development and validation of an average mammalian estrogen receptor-based QSAR model
inferredcites →https://doi.org/10.1080/10629360290002811openalex-snapshot
Charged partial surface area (CPSA) descriptors QSAR applications
inferredcites →https://doi.org/10.1080/10629369908039164openalex-snapshot
EEVA (Electronic Eigenvalue): A New QSAR/QSPR Descriptor for Electronic Substituent Effects Based on Molecular Orbital Energies
inferredcites →https://doi.org/10.1093/toxsci/58.2.253openalex-snapshot
A Computationally Based Identification Algorithm for Estrogen Receptor Ligands: Part 1. Predicting hERalpha Binding Affinity
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/ardp.201000029openalex-snapshot
NMR QSAR Model for the Analysis of 4‐(5‐Arylamino‐1,3,4‐thiadiazol‐2‐yl)benzene‐1,3‐diols
inferred← citeshttps://doi.org/10.1002/chin.200405240openalex-snapshot
Spectroscopic QSAR Methods and Self‐Organizing Molecular Field Analysis for Relating Molecular Structure and Estrogenic Activity.
inferred← citeshttps://doi.org/10.1002/qsar.200610003openalex-snapshot
SOMFA on Large Diverse Xenoestrogen Dataset: The Effect of Superposition Algorithms and External Regression Tools
inferred← citeshttps://doi.org/10.1007/978-1-4020-9783-6_12openalex-snapshot
Chemometric Methods and Theoretical Molecular Descriptors in Predictive QSAR Modeling of the Environmental Behavior of Organic Pollutants
inferred← citeshttps://doi.org/10.1007/978-1-4020-9787-4_23openalex-snapshot
Aromatic Ketones Containing One Propionyl Group
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The importance of molecular structures, endpoints’ values, and predictivity parameters in QSAR research: QSAR analysis of a series of estrogen receptor binders
inferred← citeshttps://doi.org/10.1007/s11224-012-9951-zopenalex-snapshot
Raman DFT study of dimethylnaphthalenes: isomer identification and prediction of biodegradation rate coefficients
inferred← citeshttps://doi.org/10.1007/s11426-008-0070-zopenalex-snapshot
QSAR study on estrogenic activity of structurally diverse compounds using generalized regression neural network
inferred← citeshttps://doi.org/10.1007/s11434-007-0484-6openalex-snapshot
Back-propagation network improved by conjugate gradient based on genetic algorithm in QSAR study on endocrine disrupting chemicals
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00266-2openalex-snapshot
Three-Dimensional Quantitative Structure–Activity Relationship: The State of the Art
inferred← citeshttps://doi.org/10.1016/b978-0-12-801505-6.00008-9openalex-snapshot
Introduction to 3D-QSAR
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Quantitative structure–spectral property relationships for functional groups of novel 1,2,5-thiadiazole compounds
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Prediction of mutagenic activity of nitrophenanthrene and nitroanthracene isomers by simulated IR and Raman spectra
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2013.11.057openalex-snapshot
The molecular properties of nitrobenzanthrone isomers and their mutagenic activities
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2014.03.067openalex-snapshot
Theoretical study of the molecular properties of dimethylanthracenes as properties for the prediction of their biodegradation and mutagenicity
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2015.04.073openalex-snapshot
Electronic properties of environmental pollutants and their mutagenic activity: Nitro derivatives of azaphenanthrenes
inferred← citeshttps://doi.org/10.1016/j.drudis.2007.07.006openalex-snapshot
The role of quantum mechanics in structure-based drug design
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2016.07.035openalex-snapshot
Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity
inferred← citeshttps://doi.org/10.1016/j.jpba.2008.04.008openalex-snapshot
Molecular structural characteristics as determinants of estrogen receptor selectivity
inferred← citeshttps://doi.org/10.1017/cbo9780511730412.010openalex-snapshot
The role of quantum mechanics in structure-based drug design
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.5b00078openalex-snapshot
Investigating a Relationship between the Mutagenicity of Arylboronic Acids and 11B NMR Chemical Shifts
inferred← citeshttps://doi.org/10.1021/ci050282sopenalex-snapshot
On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors
inferred← citeshttps://doi.org/10.1021/ci700172nopenalex-snapshot
Prediction of 1 H NMR Coupling Constants with Associative Neural Networks Trained for Chemical Shifts
inferred← citeshttps://doi.org/10.1021/cr100125dopenalex-snapshot
Use of13C NMR Chemical Shift as QSAR/QSPR Descriptor
inferred← citeshttps://doi.org/10.1021/es049665hopenalex-snapshot
Consensus kNN QSAR: A Versatile Method for Predicting the Estrogenic Activity of Organic Compounds In Silico. A Comparative Study with Five Estrogen Receptors and a Large, Diverse Set of Ligands
inferred← citeshttps://doi.org/10.1021/tx0601509openalex-snapshot
QSAR Prediction of Estrogen Activity for a Large Set of Diverse Chemicals under the Guidance of OECD Principles
inferred← citeshttps://doi.org/10.1080/10629360600884397openalex-snapshot
SAR and QSAR modeling of endocrine disruptors
inferred← citeshttps://doi.org/10.1080/10659360500468419openalex-snapshot
Improving the performance of SOMFA by use of standard multivariate methods
inferred← citeshttps://doi.org/10.1360/csb2007-52-18-2116openalex-snapshot
遗传算法结合共轭梯度法改进BP算法人工神经网络用于环境雌激素的QSAR研究
inferred← citeshttps://doi.org/10.1517/17460440903490395openalex-snapshot
Discovery of estrogen receptor modulators: a review of virtual screening and SAR efforts
inferred← citeshttps://doi.org/10.2174/13895575113136660104openalex-snapshot
Recent Advances in Multidimensional QSAR (4D-6D): A Critical Review
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Science and Advanced Computing — runs a structured editorial panel for researchers
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