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Evaluation of Quantitative Structure−Activity Relationship Methods for Large-Scale Prediction of Chemicals Binding to the Estrogen Receptor
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Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1099-128x(199603)10:2<119::aid-cem409>3.0.co;2-4openalex-snapshot
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Quantitative Structure-Activity Relationships (QSARs) for Estrogen Binding to the Estrogen Receptor: Predictions across Species
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inferred← citeshttps://doi.org/10.1002/0471266949.bmc001openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2015.06.004openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.compbiomed.2013.07.034openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.03.002openalex-snapshot
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Trends and Plot Methods in MLR Studies
inferred← citeshttps://doi.org/10.1021/ci800276topenalex-snapshot
Kinase-Targeted Library Design through the Application of the PharmPrint Methodology
inferred← citeshttps://doi.org/10.1021/ci980159jopenalex-snapshot
Pharmacophore Fingerprinting. 1. Application to QSAR and Focused Library Design
inferred← citeshttps://doi.org/10.1021/cr980018gopenalex-snapshot
Comparative QSAR Analysis of Estrogen Receptor Ligands
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/jm000557popenalex-snapshot
3D-QSAR Model of Flavonoids Binding at Benzodiazepine Site in GABAA Receptors
inferred← citeshttps://doi.org/10.1021/jm0102710openalex-snapshot
Elucidating the Inhibiting Mode of AHPBA Derivatives against HIV-1 Protease and Building Predictive 3D-QSAR Models
inferred← citeshttps://doi.org/10.1021/jm0102811openalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationship Analysis of Ligand Binding to Human Sequence Antidigoxin Monoclonal Antibodies Using Comparative Molecular Field Analysis
inferred← citeshttps://doi.org/10.1021/jm010574uopenalex-snapshot
New p-Methylsulfonamido Phenylethylamine Analogues as Class III Antiarrhythmic Agents: Design, Synthesis, Biological Assay, and 3D-QSAR Analysis
inferred← citeshttps://doi.org/10.1021/jm049228dopenalex-snapshot
A General Method for Exploiting QSAR Models in Lead Optimization
inferred← citeshttps://doi.org/10.1021/tx000208yopenalex-snapshot
Structure−Activity Relationships for a Large Diverse Set of Natural, Synthetic, and Environmental Estrogens
inferred← citeshttps://doi.org/10.1021/tx0255875openalex-snapshot
Influence of the Structural Diversity of Data Sets on the Statistical Quality of Three-Dimensional Quantitative Structure−Activity Relationship (3D-QSAR) Models: Predicting the Estrogenic Activity of Xenoestrogens
inferred← citeshttps://doi.org/10.1021/tx034168kopenalex-snapshot
Computational Models for Predicting the Binding Affinities of Ligands for the Wild-Type Androgen Receptor and a Mutated Variant Associated with Human Prostate Cancer
inferred← citeshttps://doi.org/10.1023/a:1008103122313openalex-snapshot
Classical QSAR and comparative molecular field analyses of the host-guest interaction of organic molecules with cyclodextrins
inferred← citeshttps://doi.org/10.1023/a:1010924406885openalex-snapshot
Fast Computation of Cross-Validated Properties in Full Linear Leave-Many-Out Procedures
inferred← citeshttps://doi.org/10.1023/a:1013104713913openalex-snapshot
CoMFA and CoMSIA 3D-quantitative structure-activity relationship model on benzodiazepine derivatives, inhibitors of phosphodiesterase IV
inferred← citeshttps://doi.org/10.1038/msb4100156openalex-snapshot
The environmental fate of organic pollutants through the global microbial metabolism
inferred← citeshttps://doi.org/10.1039/c6em00687fopenalex-snapshot
(Q)SARs to predict environmental toxicities: current status and future needs
inferred← citeshttps://doi.org/10.1080/07391102.2015.1068711openalex-snapshot
Insight into the structural requirements of aminopyrimidine derivatives for good potency against both purified enzyme and whole cells of M. tuberculosis: combination of HQSAR, CoMSIA, and MD simulation studies
inferred← citeshttps://doi.org/10.1080/07391102.2023.2298394openalex-snapshot
A combined ligand-based and structure-based in silico molecular modeling approach to pinpoint the key structural attributes of hydroxamate derivatives as promising meprin β inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2023.2301055openalex-snapshot
Combining QSAR techniques, molecular docking, and molecular dynamics simulations to explore anti-tumor inhibitors targeting Focal Adhesion Kinase
inferred← citeshttps://doi.org/10.1080/10590501.2018.1537132openalex-snapshot
Computational prediction models for assessing endocrine disrupting potential of chemicals
inferred← citeshttps://doi.org/10.1080/1062936021000020044openalex-snapshot
Development and validation of an average mammalian estrogen receptor-based QSAR model
inferred← citeshttps://doi.org/10.1080/10629360290002235openalex-snapshot
An integrated "4-phase" approach for setting endocrine disruption screening priorities--phase I and II predictions of estrogen receptor binding affinity
inferred← citeshttps://doi.org/10.1080/1062936031000101746openalex-snapshot
Predicting toxicity of benzene derivatives by molecular hologram derived quantitative structure–activity relationships (QSAR S )
inferred← citeshttps://doi.org/10.1080/10629360310001623962openalex-snapshot
Comparative molecular field analysis (CoMFA) model using a large diverse set of natural, synthetic and environmental chemicals for binding to the androgen receptor
inferred← citeshttps://doi.org/10.1080/1062936032000169642openalex-snapshot
Performance of (consensus) kNN QSAR for predicting estrogenic activity in a large diverse set of organic compounds
inferred← citeshttps://doi.org/10.1080/1062936032000169679openalex-snapshot
Structure–Activity Approach to the Identification of Environmental Estrogens: The MCASE Approach
inferred← citeshttps://doi.org/10.1080/10629360410001665875openalex-snapshot
A comparative study of quantitative structure–activity relationship methods based on gallic acid derivatives
inferred← citeshttps://doi.org/10.1080/10629360701698811openalex-snapshot
Quantitative structure-activity relationships for a series of selective estrogen receptor-beta modulators
inferred← citeshttps://doi.org/10.1080/10629369908039177openalex-snapshot
Comparison of Estrogen Receptor α and β Subtypes Based on Comparative Molecular Field Analysis (CoMFA)
inferred← citeshttps://doi.org/10.1080/1062936x.2015.1095238openalex-snapshot
QSAR analysis of thiolactone derivatives using HQSAR, CoMFA and CoMSIA
inferred← citeshttps://doi.org/10.1080/10659360500204368openalex-snapshot
QSAR study of natural, synthetic and environmental endocrine disrupting compounds for binding to the androgen receptor
inferred← citeshttps://doi.org/10.1080/10659360600636022openalex-snapshot
Prediction of estrogenicity: validation of a classification model
inferred← citeshttps://doi.org/10.1080/10799893.2018.1457052openalex-snapshot
An explorative study on potent Gram-negative specific LpxC inhibitors: CoMFA, CoMSIA, HQSAR and molecular docking
inferred← citeshttps://doi.org/10.1093/toxsci/54.1.138openalex-snapshot
The Estrogen Receptor Relative Binding Affinities of 188 Natural and Xenochemicals: Structural Diversity of Ligands
inferred← citeshttps://doi.org/10.1111/cbdd.12917openalex-snapshot
Comparative molecular field analysis (CoMFA), topomer CoMFA, and hologram QSAR studies on a series of novel HIV‐1 protease inhibitors
inferred← citeshttps://doi.org/10.1124/dmd.116.071852openalex-snapshot
A Fragment-Based Approach for the Computational Prediction of the Nonspecific Binding of Drugs to Hepatic Microsomes
inferred← citeshttps://doi.org/10.1142/s0219633607002812openalex-snapshot
COMPARISON OF THREE 3D-QSAR METHODS USING A NOVEL CLASS OF MURF INHIBITORS
inferred← citeshttps://doi.org/10.1155/2013/495134openalex-snapshot
The Development of Models Based on Linear and Nonlinear Multivariate Methods to Predict ADME/PK Properties Using Physicochemical Properties of Kinase, Protease Inhibitors, and GPCR Antagonists
inferred← citeshttps://doi.org/10.11606/d.76.2007.tde-09042008-121318openalex-snapshot
Estudos in silico no planejamento de candidatos a novos fármacos na terapia do câncer de mama e de reposição hormonal
inferred← citeshttps://doi.org/10.11606/t.75.2009.tde-25022010-102738openalex-snapshot
Integração de métodos em quiminformática e biocalorimetria para o planejamento de inibidores da enzima gliceraldeído-3-fosfato desidrogenase de Trypanosoma cruzi
inferred← citeshttps://doi.org/10.11606/t.76.2008.tde-09062008-110714openalex-snapshot
Planejamento de inibidores da enzima gliceraldeído-3-fosfato desidrogenase de Trypanosoma cruzi: biologia estrutural e química medicinal
inferred← citeshttps://doi.org/10.11606/t.76.2011.tde-06122011-112559openalex-snapshot
Planejamento de ligantes da tubulina com propriedades antitumorais
inferred← citeshttps://doi.org/10.11648/j.cbe.20190404.11openalex-snapshot
A Concise Review on the Significance of QSAR in Drug Design
inferred← citeshttps://doi.org/10.1177/0165551507084631openalex-snapshot
From chemical documentation to chemoinformatics: 50 years of chemical information science
inferred← citeshttps://doi.org/10.1186/1758-2946-1-11openalex-snapshot
DPRESS: Localizing estimates of predictive uncertainty
inferred← citeshttps://doi.org/10.1201/9780203642627-26openalex-snapshot
Receptor-Mediated Toxicity: QSARs for Estrogen Receptor Binding and Priority Setting of Potential Estrogenic Endocrine Disruptors
inferred← citeshttps://doi.org/10.1201/9780203642627.ch13openalex-snapshot
Receptor-Mediated Toxicity
inferred← citeshttps://doi.org/10.1248/cpb.c22-00376openalex-snapshot
Prediction of Anti-proliferation Effect of [1,2,3]Triazolo[4,5-d]pyrimidine Derivatives by Random Forest and Mix-Kernel Function SVM with PSO
inferred← citeshttps://doi.org/10.1289/ehp.0211029openalex-snapshot
Prediction of estrogen receptor binding for 58,000 chemicals using an integrated system of a tree-based model with structural alerts.
inferred← citeshttps://doi.org/10.1289/ehp.5671openalex-snapshot
Interaction of organophosphate pesticides and related compounds with the androgen receptor.
inferred← citeshttps://doi.org/10.1289/ehp.7125openalex-snapshot
Assessment of Prediction Confidence and Domain Extrapolation of Two Structure-Activity Relationship Models for Predicting Estrogen Receptor Binding Activity
inferred← citeshttps://doi.org/10.1289/txg.7125openalex-snapshot
Assessment of Prediction Confidence and Domain Extrapolation of Two Structure–Activity Relationship Models for Predicting Estrogen Receptor Binding Activity
inferred← citeshttps://doi.org/10.13160/ricns.2015.8.1.1openalex-snapshot
Ligand Based HQSAR Analysis of CRTh2 Antagonists
inferred← citeshttps://doi.org/10.1360/zb2008-38-6-461openalex-snapshot
面向毒害有机物生态风险评价的(Q)SAR技术: 进展与展望
inferred← citeshttps://doi.org/10.1584/jpestics.31.273openalex-snapshot
Structure-activity relationships and pathway analysis of biological degradation processes
inferred← citeshttps://doi.org/10.1897/01-171openalex-snapshot
Quantitative structure-activity relationship methods: Perspectives on drug discovery and toxicology
inferred← citeshttps://doi.org/10.1897/01-198openalex-snapshot
Structure-activity relationship approaches and applications
inferred← citeshttps://doi.org/10.1897/01-345openalex-snapshot
Quantitative structure-activity relationship models for prediction of estrogen receptor binding affinity of structurally diverse chemicals
inferred← citeshttps://doi.org/10.1897/05-367r.1openalex-snapshot
Comparison of the applicability domain of a quantitative structure-activity relationship for estrogenicity with a large chemical inventory
inferred← citeshttps://doi.org/10.2174/138161207782110462openalex-snapshot
The Development of New Concepts for Assessing Reproductive Toxicity Applicable to Large Scale Toxicological Programmes
inferred← citeshttps://doi.org/10.2174/1386207318666141229125155openalex-snapshot
New Horizons in Antimalarial Drug Discovery in the Last Decade by Chemoinformatic Approaches
inferred← citeshttps://doi.org/10.2174/1570163815666180829144431openalex-snapshot
CoMFA, CoMSIA and HQSAR Analysis of 3-aryl-3-ethoxypropanoic Acid Derivatives as GPR40 Modulators
inferred← citeshttps://doi.org/10.2174/1570180816666190712095907openalex-snapshot
In Silico ADME and QSAR Studies on a Set of Coumarin Derivatives As Acetylcholinesterase Inhibitors Against Alzheimer’s Disease: CoMFA, CoMSIA, Topomer CoMFA, and HQSAR
inferred← citeshttps://doi.org/10.2174/9781608057450113010005openalex-snapshot
Building a Chemical Space Based on Fragment Descriptors
inferred← citeshttps://doi.org/10.29085/9781856049986.010openalex-snapshot
From chemical documentation to chemoinformatics: 50 years of chemical information science
inferred← citeshttps://doi.org/10.3109/14756366.2013.830113openalex-snapshot
Quantitative insights towards the design of potent deazaxanthine antagonists of adenosine 2B receptors
inferred← citeshttps://doi.org/10.31390/gradschool_theses.76openalex-snapshot
Identification of 'structural alerts' and associated mechanisms of action of mammary gland carcinogens in female rodents
inferred← citeshttps://doi.org/10.3390/ijms16035235openalex-snapshot
Hologram QSAR Models of a Series of 6-Arylquinazolin-4-Amine Inhibitors of a New Alzheimer’s Disease Target: Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase-1A Enzyme
inferred← citeshttps://doi.org/10.3390/molecules17056126openalex-snapshot
A QSAR Study of Environmental Estrogens Based on a Novel Variable Selection Method
inferred← citeshttps://doi.org/10.3390/molecules18088799openalex-snapshot
Holographic Quantitative Structure-Activity Relationships of Tryptamine Derivatives at NMDA, 5HT1A and 5HT2A Receptors
inferred← citeshttps://doi.org/10.3390/molecules25010097openalex-snapshot
QSAR Model of Indeno[1,2-b]indole Derivatives and Identification of N-isopentyl-2-methyl-4,9-dioxo-4,9-Dihydronaphtho[2,3-b]furan-3-carboxamide as a Potent CK2 Inhibitor
inferred← citeshttps://doi.org/10.4155/fmc.10.277openalex-snapshot
Computational Medicinal Chemistry in Fragment-Based Drug Discovery: What, How and When
inferred← citeshttps://doi.org/10.4155/fmc.12.207openalex-snapshot
Predictive Chemometric Modeling of DPPH Free Radical-Scavenging Activity of Azole Derivatives Using 2D- and 3D-Quantitative Structure–Activity Relationship Tools
inferred← citeshttps://doi.org/10.5155/eurjchem.17.1.26-33.2713openalex-snapshot
Modeling the aromatase inhibitor activity of indole-imidazole derivatives: Quantitative structure activity relationship and molecular docking
inferred← citeshttps://doi.org/10.52711/0974-360x.2022.00283openalex-snapshot
3D QSAR Analysis of Flavones as Antidiabetic agents
inferred← citeshttps://doi.org/10.5772/27931openalex-snapshot
Insight into the Key Structural Features of Potent Enoyl Acyl Carrier Protein Reductase Inhibitors Based on Computer Aided Molecular Design
inferred← citeshttps://doi.org/10.7841/ksbbj.2012.27.2.121openalex-snapshot
Structural Requirements of Minoxidil Analogs for Enhancing Lysyl Hydroxylase Inhibitory Activity
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