(Q34740499)

English

Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches

scientific article

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scholarly article

1 reference

Europe PubMed Central

4 August 2017

Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches (English)

1 reference

Europe PubMed Central

4 August 2017

1 reference

based on heuristic

inferred from title

virtual screening

1 reference

based on heuristic

inferred from title

Georgia Melagraki

object named as

Georgia Melagraki

7

0 references

Antreas Afantitis

object named as

Antreas Afantitis

5

0 references

Alexander Tropsha

9

object named as

Alexander Tropsha

1 reference

Europe PubMed Central

4 August 2017

Varnavas D Mouchlis

6

object named as

Varnavas D Mouchlis

1 reference

Europe PubMed Central

4 August 2017

author name string

Liying Zhang

1

1 reference

Europe PubMed Central

4 August 2017

Alexander Sedykh

2

1 reference

Europe PubMed Central

4 August 2017

Ashutosh Tripathi

3

1 reference

Europe PubMed Central

4 August 2017

Hao Zhu

4

1 reference

Europe PubMed Central

4 August 2017

Ivan Rusyn

8

1 reference

Europe PubMed Central

4 August 2017

publication date

23 May 2013

1 reference

Europe PubMed Central

4 August 2017

Toxicology and Applied Pharmacology

1 reference

Europe PubMed Central

4 August 2017

272

1 reference

Europe PubMed Central

4 August 2017

1

1 reference

Europe PubMed Central

4 August 2017

67-76

1 reference

Europe PubMed Central

4 August 2017

Using in vitro high throughput screening assays to identify potential endocrine-disrupting chemicals.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Detection of endocrine disruptors - from simple assays to whole genome scanning.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

ChEMBL: a large-scale bioactivity database for drug discovery

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Recent advances in the molecular modeling of estrogen receptor-mediated toxicity

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Endocrine disrupting chemicals and disease susceptibility

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Alternative (non-animal) methods for cosmetics testing: current status and future prospects-2010.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Endocrine disrupting chemicals targeting estrogen receptor signaling: identification and mechanisms of action

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

SAR/QSAR methods in public health practice

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Use of in vitro HTS-derived concentration-response data as biological descriptors improves the accuracy of QSAR models of in vivo toxicity

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

The EDKB: an established knowledge base for endocrine disrupting chemicals

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Chembench: a cheminformatics workbench

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Estrogen receptor β ligands: recent advances and biomedical applications.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Endocrine-disrupting chemicals: an Endocrine Society scientific statement

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Exploring interactions of endocrine-disrupting compounds with different conformations of the human estrogen receptor alpha ligand binding domain: a molecular docking study.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

The use of metabolising systems for in vitro testing of endocrine disruptors

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Synthesis of 3-alkyl naphthalenes as novel estrogen receptor ligands

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

QSAR modeling of the blood-brain barrier permeability for diverse organic compounds

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

y-Randomization and its variants in QSPR/QSAR.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Conformational dynamics of the estrogen receptor alpha: molecular dynamics simulations of the influence of binding site structure on protein dynamics.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

ERbeta ligands. Part 5: synthesis and structure-activity relationships of a series of 4'-hydroxyphenyl-aryl-carbaldehyde oxime derivatives

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Benchmarking sets for molecular docking

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Reflections on the discovery and significance of estrogen receptor beta

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Assessment of prediction confidence and domain extrapolation of two structure-activity relationship models for predicting estrogen receptor binding activity

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Rational selection of training and test sets for the development of validated QSAR models

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Structural characterization of a subtype-selective ligand reveals a novel mode of estrogen receptor antagonism

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Estrogen receptors and endocrine diseases: lessons from estrogen receptor knockout mice.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

The multifaceted mechanisms of estradiol and estrogen receptor signaling.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Comparison of the ligand binding specificity and transcript tissue distribution of estrogen receptors alpha and beta

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

7 July 2018

Molecular docking and 3D-QSAR CoMFA studies on indole inhibitors of GIIA secreted phospholipase A(2).

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

26 October 2018

In silico toxicology in drug discovery - concepts based on three-dimensional models.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

26 October 2018

VirtualToxLab - in silico prediction of the toxic (endocrine-disrupting) potential of drugs, chemicals and natural products. Two years and 2,000 compounds of experience: a progress report

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

26 October 2018

Pharmacophore and QSAR modeling of estrogen receptor beta ligands and subsequent validation and in silico search for new hits.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

26 October 2018

Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

26 October 2018

QSAR and mechanistic interpretation of estrogen receptor binding.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

26 October 2018

Prediction of ligand binding affinity and orientation of xenoestrogens to the estrogen receptor by molecular dynamics simulations and the linear interaction energy method.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

26 October 2018

Novel variable selection quantitative structure--property relationship approach based on the k-nearest-neighbor principle

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3775906

26 October 2018

Structural and chemical basis for enhanced affinity and potency for a large series of estrogen receptor ligands: 2D and 3D QSAR studies

1 reference

https://pubmed.ncbi.nlm.nih.gov/23707773

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Phytoestrogens and mycoestrogens bind to the rat uterine estrogen receptor

1 reference

https://pubmed.ncbi.nlm.nih.gov/23707773

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Best Practices for QSAR Model Development, Validation, and Exploitation

1 reference

https://opencitations.net/index/coci/api/v1/citations/10.1002/MINF.201000061

8 April 2023

Identifiers

10.1016/J.TAAP.2013.04.032

1 reference

Europe PubMed Central

4 August 2017

1 reference

Europe PubMed Central

4 August 2017

1 reference

Europe PubMed Central

4 August 2017

ResearchGate publication ID

0 references

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