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Docking-based three-dimensional quantitative structure–activity relationship (3D-QSAR) predicts binding affinities to aryl hydrocarbon receptor for polychlorinated dibenzodioxins, dibenzofurans, and biphenyls

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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/qsar.200530131openalex-snapshot

QSAR Study of Polychlorinated Dibenzodioxins, Dibenzofurans, and Biphenyls using the Heuristic Method and Support Vector Machine

inferredcites →https://doi.org/10.1007/s10822-007-9114-2openalex-snapshot

Surflex-Dock 2.1: Robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search

inferredcites →https://doi.org/10.1007/s10822-010-9322-zopenalex-snapshot

Development of predictive pharmacophore model for in silico screening, and 3D QSAR CoMFA and CoMSIA studies for lead optimization, for designing of potent tumor necrosis factor alpha converting enzyme inhibitors

inferredcites →https://doi.org/10.1016/0006-2952(83)90153-3openalex-snapshot

Competitive binding to the cytosolic 2,3,7,8-tetrachlorodibenzo-p-dioxin receptor

inferredcites →https://doi.org/10.1016/j.chemosphere.2006.01.010openalex-snapshot

3D QSAR studies of dioxins and dioxin-like compounds using CoMFA and CoMSIA

inferredcites →https://doi.org/10.1016/j.chemosphere.2010.11.048openalex-snapshot

Insights into the structure of urea-like compounds as inhibitors of the juvenile hormone epoxide hydrolase (JHEH) of the tobacco hornworm Manduca sexta: Analysis of the binding modes and structure–activity relationships of the inhibitors by docking and CoMFA calculations

inferredcites →https://doi.org/10.1016/j.drudis.2009.04.006openalex-snapshot

Homology modeling in drug discovery: current trends and applications

inferredcites →https://doi.org/10.1016/j.ecoenv.2009.11.003openalex-snapshot

Improved 3D-QSAR analyzes for the predictive toxicology of polybrominated diphenyl ethers with CoMFA/CoMSIA and DFT

inferredcites →https://doi.org/10.1016/j.etap.2011.09.001openalex-snapshot

Docking and 3D-QSAR studies on the Ah receptor binding affinities of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs)

inferredcites →https://doi.org/10.1016/j.toxlet.2009.08.005openalex-snapshot

In silico predication of nuclear hormone receptors for organic pollutants by homology modeling and molecular docking

inferredcites →https://doi.org/10.1021/bi900259zopenalex-snapshot

Detection of the TCDD Binding-Fingerprint within the Ah Receptor Ligand Binding Domain by Structurally Driven Mutagenesis and Functional Analysis

inferredcites →https://doi.org/10.1021/ci000312lopenalex-snapshot

Models of Polychlorinated Dibenzodioxins, Dibenzofurans, and Biphenyls Binding Affinity to the Aryl Hydrocarbon Receptor Developed Using 13C NMR Data

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/ci2002878openalex-snapshot

Combined 3D-QSAR, Molecular Docking, and Molecular Dynamics Study on Piperazinyl-Glutamate-Pyridines/Pyrimidines as Potent P2Y12 Antagonists for Inhibition of Platelet Aggregation

inferredcites →https://doi.org/10.1021/ci200579fopenalex-snapshot

Molecular Modeling on Pyrimidine-Urea Inhibitors of TNF-α Production: An Integrated Approach Using a Combination of Molecular Docking, Classification Techniques, and 3D-QSAR CoMSIA

inferredcites →https://doi.org/10.1021/jm00098a010openalex-snapshot

Comparative molecular field analysis of polyhalogenated dibenzo-p-dioxins, dibenzofurans, and biphenyls

inferredcites →https://doi.org/10.1021/jm020406hopenalex-snapshot

Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine

inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot

A Critical Assessment of Docking Programs and Scoring Functions

inferredcites →https://doi.org/10.1021/jm0505011openalex-snapshot

Toward Selective Histone Deacetylase Inhibitor Design: Homology Modeling, Docking Studies, and Molecular Dynamics Simulations of Human Class I Histone Deacetylases

inferredcites →https://doi.org/10.1021/jm060526fopenalex-snapshot

Virtual Screening for Aryl Hydrocarbon Receptor Binding Prediction

inferredcites →https://doi.org/10.1021/jm900199uopenalex-snapshot

Modeling of the Aryl Hydrocarbon Receptor (AhR) Ligand Binding Domain and Its Utility in Virtual Ligand Screening to Predict New AhR Ligands

inferredcites →https://doi.org/10.1021/tx00048a005openalex-snapshot

Three-Dimensional Quantitative Structure-Activity Relationships of Dioxins and Dioxin-like Compounds: Model Validation and Ah Receptor Characterization

inferredcites →https://doi.org/10.1021/tx100118gopenalex-snapshot

Estrogenic Activity of Anthraquinone Derivatives:In VitroandIn SilicoStudies

inferredcites →https://doi.org/10.1021/tx700148bopenalex-snapshot

Aryl Hydrocarbon Receptor-Mediated Effects of Chlorinated Polycyclic Aromatic Hydrocarbons

inferredcites →https://doi.org/10.1023/a:1020155510718openalex-snapshot

A review of protein-small molecule docking methods

inferredcites →https://doi.org/10.1093/bioinformatics/btp033openalex-snapshot

Jalview Version 2—a multiple sequence alignment editor and analysis workbench

inferredcites →https://doi.org/10.1093/nar/gkg500openalex-snapshot

Multiple sequence alignment with the Clustal series of programs

inferredcites →https://doi.org/10.1093/nar/gkm290openalex-snapshot

ProSA-web: interactive web service for the recognition of errors in three-dimensional structures of proteins

inferredcites →https://doi.org/10.1093/nar/gkn072openalex-snapshot

PROMALS3D: a tool for multiple protein sequence and structure alignments

inferredcites →https://doi.org/10.1107/s0021889892009944openalex-snapshot

PROCHECK: a program to check the stereochemical quality of protein structures

inferredcites →https://doi.org/10.1110/ps.9.9.1753openalex-snapshot

Modeling of loops in protein structures

inferredcites →https://doi.org/10.1289/ehp.0901457openalex-snapshot

Hormone Activity of Hydroxylated Polybrominated Diphenyl Ethers on Human Thyroid Receptor-β: In Vitro and In Silico Investigations

inferredcites →https://doi.org/10.1289/ehp.856121openalex-snapshot

Effects of structure on binding to the 2,3,7,8-TCDD receptor protein and AHH induction--halogenated biphenyls.

inferredcites →https://doi.org/10.1897/01-171openalex-snapshot

Quantitative structure-activity relationship methods: Perspectives on drug discovery and toxicology

inferredcites →https://doi.org/10.2307/3430059openalex-snapshot

Effects of Structure on Binding to the 2,3,7,8-TCDD Receptor Protein and AHH Induction. Halogenated Biphenyls

inferredcites →https://doi.org/10.3109/10408449009089873openalex-snapshot

Polychlorinated Biphenyls (PCBs), Dibenzo-p-Dioxins (PCDDs), Dibenzofurans (PCDFs), and Related Compounds: Environmental and Mechanistic Considerations Which Support the Development of Toxic Equivalency Factors (TEFs)

inferredcites →https://doi.org/10.3109/10408449709021615openalex-snapshot

Aryl Hydrocarbon Receptor-Mediated Signal Transduction

What points at this work

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

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In Silico Models for Predicting Acute Systemic Toxicity

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In Silico Models for Acute Systemic Toxicity

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Investigating PCB degradation by indigenous fungal strains isolated from the transformer oil–contaminated site: degradation kinetics, Bayesian network, artificial neural networks, QSAR with DFT, molecular docking, and molecular dynamics simulation

inferred← citeshttps://doi.org/10.1007/s11694-026-04927-1openalex-snapshot

Microencapsulation of leaf-derived mangiferin from Mangifera indica L. via phase separation–coacervation: fluorescence quenching and density functional theory

inferred← citeshttps://doi.org/10.1016/j.chemosphere.2015.05.033openalex-snapshot

Measured and predicted affinities of binding and relative potencies to activate the AhR of PAHs and their alkylated analogues

inferred← citeshttps://doi.org/10.1016/j.chemosphere.2015.07.036openalex-snapshot

Identifying potential endocrine disruptors among industrial chemicals and their metabolites – development and evaluation of in silico tools

inferred← citeshttps://doi.org/10.1016/j.dmpk.2019.11.006openalex-snapshot

Computational prediction of cytochrome P450 inhibition and induction

inferred← citeshttps://doi.org/10.1016/j.ecoenv.2019.06.008openalex-snapshot

In vitro and in silico AHR assays for assessing the risk of heavy oil-derived polycyclic aromatic hydrocarbons in fish

inferred← citeshttps://doi.org/10.1016/j.ecoenv.2022.114227openalex-snapshot

Determination of the relative potencies of brominated dioxins for risk assessment in aquatic environments using the early-life stage of Japanese medaka

inferred← citeshttps://doi.org/10.1016/j.etap.2014.04.019openalex-snapshot

Prediction of binding affinities of PCDDs, PCDFs and PCBs using docking-based Comparative Molecular Similarity Indices Analysis

inferred← citeshttps://doi.org/10.1016/j.fct.2017.05.041openalex-snapshot

Computational prediction of immune cell cytotoxicity

inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.03.021openalex-snapshot

Exploiting ChEMBL database to identify indole analogs as HCV replication inhibitors

inferred← citeshttps://doi.org/10.1080/1062936x.2017.1414075openalex-snapshot

Understanding the toxic potencies of xenobiotics inducing TCDD/TCDF-like effects

inferred← citeshttps://doi.org/10.1371/journal.pone.0146066openalex-snapshot

Access Path to the Ligand Binding Pocket May Play a Role in Xenobiotics Selection by AhR

inferred← citeshttps://doi.org/10.2174/1386207317666140107094708openalex-snapshot

Topomer CoMFA and Virtual Screening Studies of Azaindole Class Renin Inhibitors

inferred← citeshttps://doi.org/10.3109/14756366.2014.1003925openalex-snapshot

Searching for anthranilic acid-based thumb pocket 2 HCV NS5B polymerase inhibitors through a combination of molecular docking, 3D-QSAR and virtual screening

inferred← citeshttps://doi.org/10.3390/nano5041620openalex-snapshot

Metal Oxide Nanomaterial QNAR Models: Available Structural Descriptors and Understanding of Toxicity Mechanisms

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