Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening? (Q34049826)

30 July 2017

Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening? (English)

1 reference

G protein-coupled receptor

30 July 2017

0 references

1 reference

4

Alexander Tropsha

1 reference

30 July 2017

Hao Tang

1

1 reference

30 July 2017

Xiang Simon Wang

series ordinal

2

1 reference

30 July 2017

Jui-Hua Hsieh

series ordinal

3

1 reference

30 July 2017

language of work or name

English

0 references

publication date

13 March 2012

1 reference

30 July 2017

1 reference

30 July 2017

80

1 reference

30 July 2017

6

1 reference

30 July 2017

1503-1521

1 reference

Status of GPCR modeling and docking as reflected by community-wide GPCR Dock 2010 assessment

30 July 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Structure and function of an irreversible agonist-β(2) adrenoceptor complex

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Structure of a nanobody-stabilized active state of the β(2) adrenoceptor

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Docking-based virtual screening for ligands of G protein-coupled receptors: not only crystal structures but also in silico models.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Predicting the accuracy of protein-ligand docking on homology models.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

GPCR 3D homology models for ligand screening: lessons learned from blind predictions of adenosine A2a receptor complex

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Molecular docking screens using comparative models of proteins

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

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

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

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

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Analysis of full and partial agonists binding to beta2-adrenergic receptor suggests a role of transmembrane helix V in agonist-specific conformational changes

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

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

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

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

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

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

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

A Specific Cholesterol Binding Site Is Established by the 2.8 Å Structure of the Human β2-Adrenergic Receptor

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

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.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

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

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

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

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Crystal structure of the human beta2 adrenergic G-protein-coupled receptor

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

2D depiction of protein-ligand complexes.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

GPCR structure-based virtual screening approach for CB2 antagonist search

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Molecular modeling of the binding of pheromone biosynthesis activating neuropeptide to its receptor

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

A semiempirical free energy force field with charge-based desolvation

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

eHiTS: a new fast, exhaustive flexible ligand docking system

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Dynamic behavior of fully solvated beta2-adrenergic receptor, embedded in the membrane with bound agonist or antagonist.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Opsin is present as dimers in COS1 cells: identification of amino acids at the dimeric interface

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

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

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Screening drug-like compounds by docking to homology models: a systematic study.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

GLIDA: GPCR-ligand database for chemical genomic drug discovery

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

DrugBank: a comprehensive resource for in silico drug discovery and exploration

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

MODBASE: a database of annotated comparative protein structure models and associated resources

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Computational modeling approaches to structure-function analysis of G protein-coupled receptors

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Optimising the use of beta-adrenoceptor antagonists in coronary artery disease

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

NIH Molecular Libraries Initiative

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

G protein-coupled receptors: in silico drug discovery in 3D.

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

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

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Predicted 3D structure for the human beta 2 adrenergic receptor and its binding site for agonists and antagonists

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Modeling the 3D structure of GPCRs: advances and application to drug discovery

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Organization of the G protein-coupled receptors rhodopsin and opsin in native membranes

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Drug design strategies for targeting G-protein-coupled receptors

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

Crystal structure of rhodopsin: A G protein-coupled receptor

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

5 July 2018

The Protein Data Bank

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

KEGG: kyoto encyclopedia of genes and genomes

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

WHAT IF: a molecular modeling and drug design program

5 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4133977

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

5 July 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.24035

Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.24035

Three-Dimensional Models for β-Adrenergic Receptor Complexes with Agonists and Antagonists

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.24035

Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.24035

Chemometric analysis of ligand receptor complementarity: identifying Complementary Ligands Based on Receptor Information (CoLiBRI).

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.24035

Managing bias in ROC curves.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.24035

Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.24035

Critical Role for the Second Extracellular Loop in the Binding of Both Orthosteric and Allosteric G Protein-coupled Receptor Ligands

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FPROT.24035

Three-dimensional models for agonist and antagonist complexes with beta 2 adrenergic receptor

21 January 2018

1 reference

12 December 2020

Structure-based drug discovery using GPCR homology modeling: successful virtual screening for antagonists of the alpha1A adrenergic receptor

1 reference

12 December 2020

A crystal clear view of the beta2-adrenergic receptor

1 reference

12 December 2020

Three-dimensional representations of G protein-coupled receptor structures and mechanisms

1 reference

12 December 2020

Identifiers

DOI

10.1002/PROT.24035

1 reference

30 July 2017

1 reference

30 July 2017

1 reference