Ligand-Steered Modeling and Docking: A Benchmarking Study in Class A G-Protein-Coupled Receptors (Q39816632)

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scientific article published on November 16, 2010

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English	Ligand-Steered Modeling and Docking: A Benchmarking Study in Class A G-Protein-Coupled Receptors	scientific article published on November 16, 2010

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Europe PubMed Central

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21080692

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14 September 2017

title

Ligand-steered modeling and docking: A benchmarking study in class A G-protein-coupled receptors (English)

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PubMed publication ID

21080692

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14 September 2017

Ligand-Steered Modeling and Docking: A Benchmarking Study in Class A G-Protein-Coupled Receptors (English)

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DOI

10.1021/CI100285F

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https://api.crossref.org/works/10.1021/CI100285F

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27 August 2024

main subject

G protein-coupled receptor

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molecular model

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PubMed publication ID

21080692

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author

Claudio N. Cavasotto

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Claudio N. Cavasotto

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Europe PubMed Central

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21080692

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author name string

Sharangdhar S. Phatak

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1

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21080692

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Edgar A. Gatica

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21080692

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language of work or name

English

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National Center for Biotechnology Information

PubMed publication ID

21080692

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/esummary.fcgi?db=pubmed&retmode=json&id=21080692

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publication date

16 November 2010

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21080692

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14 September 2017

full work available at URL

https://pubs.acs.org/doi/pdf/10.1021/ci100285f

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Crossref

DOI

10.1021/CI100285F

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27 August 2024

published in

Journal of Chemical Information and Modeling

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Europe PubMed Central

PubMed publication ID

21080692

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14 September 2017

volume

50

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Europe PubMed Central

PubMed publication ID

21080692

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14 September 2017

issue

12

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Europe PubMed Central

PubMed publication ID

21080692

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14 September 2017

page(s)

2119-2128

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Europe PubMed Central

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21080692

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14 September 2017

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Protein-based virtual screening of chemical databases. II. Are homology models of G-Protein Coupled Receptors suitable targets?

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Human P2Y(6) receptor: molecular modeling leads to the rational design of a novel agonist based on a unique conformational preference.

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Techniques: Recent developments in computer-aided engineering of GPCR ligands using the human adenosine A3 receptor as an example

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Structure-based identification of binding sites, native ligands and potential inhibitors for G-protein coupled receptors.

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Homology modeling of G-protein-coupled receptors and implications in drug design

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Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening.

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G-protein-coupled receptor structures were not built in a day

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Engineering G protein-coupled receptors to facilitate their structure determination.

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High-resolution crystal structure of an engineered human beta2-adrenergic G protein-coupled receptor

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GPCR engineering yields high-resolution structural insights into beta2-adrenergic receptor function

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Structure of a beta1-adrenergic G-protein-coupled receptor

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The 2.6 angstrom crystal structure of a human A2A adenosine receptor bound to an antagonist

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Crystal structure of the ligand-free G-protein-coupled receptor opsin

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Structure-based discovery of beta2-adrenergic receptor ligands

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Use of the X-ray structure of the beta2-adrenergic receptor for drug discovery. Part 2: Identification of active compounds

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On the applicability of GPCR homology models to computer-aided drug discovery: a comparison between in silico and crystal structures of the beta2-adrenergic receptor.

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Identification of two distinct inactive conformations of the beta2-adrenergic receptor reconciles structural and biochemical observations

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Modern homology modeling of G-protein coupled receptors: which structural template to use?

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Homology modelling of the human adenosine A2B receptor based on X-ray structures of bovine rhodopsin, the beta2-adrenergic receptor and the human adenosine A2A receptor

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Molecular modeling of A1 and A2A adenosine receptors: comparison of rhodopsin- and beta2-adrenergic-based homology models through the docking studies

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Revisiting automated G-protein coupled receptor modeling: the benefit of additional template structures for a neurokinin-1 receptor model

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Ligand and structure-based models for the prediction of ligand-receptor affinities and virtual screenings: Development and application to the beta(2)-adrenergic receptor

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Human A3 adenosine receptor as versatile G protein-coupled receptor example to validate the receptor homology modeling technology

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Use of the X-ray structure of the Beta2-adrenergic receptor for drug discovery

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Topology of class A G protein-coupled receptors: insights gained from crystal structures of rhodopsins, adrenergic and adenosine receptors

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Molecular docking screens using comparative models of proteins

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Homology modeling in drug discovery: current trends and applications

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Docking and High Throughput Docking: Successes and the Challenge of Protein Flexibility

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Ligand-supported homology modeling of g-protein-coupled receptor sites: models sufficient for successful virtual screening

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Ligand-based homology modeling as attractive tool to inspect GPCR structural plasticity

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The Challenge of Considering Receptor Flexibility in Ligand Docking and Virtual Screening

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Protein flexibility in ligand docking and virtual screening to protein kinases.

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Representing receptor flexibility in ligand docking through relevant normal modes.

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Homology modeling and docking evaluation of aminergic G protein-coupled receptors

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Sequence analyses of G-protein-coupled receptors: similarities to rhodopsin

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Comparative protein modelling by satisfaction of spatial restraints

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Evaluation of homology modeling of G-protein-coupled receptors in light of the A(2A) adenosine receptor crystallographic structure.

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Site-directed mutagenesis identifies residues involved in ligand recognition in the human A2a adenosine receptor

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Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008.

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Ensemble Docking from Homology Models.

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Structure modeling of all identified G protein-coupled receptors in the human genome

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retrieved

27 August 2024

Identifiers

DOI

10.1021/CI100285F

1 reference

stated in

Europe PubMed Central

PubMed publication ID

21080692

retrieved

14 September 2017

DBLP publication ID

journals/jcisd/PhatakGC10

1 reference

stated in

DBLP Dataset 2021-01-02

retrieved

28 January 2021

PubMed publication ID

21080692

1 reference

stated in

Europe PubMed Central

PubMed publication ID

21080692

retrieved

14 September 2017

 

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