Ligand discovery from a dopamine D3 receptor homology model and crystal structure (Q31031038)

6 September 2017

Ligand discovery from a dopamine D3 receptor homology model and crystal structure (English)

1 reference

6 September 2017

0 references

0 references

4

John J Irwin

0 references

Brian K. Shoichet

9

Brian K Shoichet

0 references

Avner Schlessinger

6

Avner Schlessinger

0 references

Andrej Šali

7

Andrej Sali

0 references

Ryan G Coleman

Ryan G Coleman

2

0 references

Jens Carlsson

Jens Carlsson

1

0 references

Bryan L. Roth

8

Bryan L Roth

1 reference

6 September 2017

6

Avner Schlessinger

1 reference

6 September 2017

Vincent Setola

3

1 reference

PMCID

3197762

6 September 2017

Hao Fan

5

1 reference

6 September 2017

18 September 2011

1 reference

6 September 2017

Nature Chemical Biology

1 reference

6 September 2017

7

1 reference

6 September 2017

11

1 reference

6 September 2017

769-778

1 reference

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Structure of the Human Dopamine D3 Receptor in Complex with a D2/D3 Selective Antagonist

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

A decade of chemical biology

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Structure-based discovery of A2A adenosine receptor ligands

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

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

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Customizing G Protein-coupled receptor models for structure-based virtual screening

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Automated docking screens: a feasibility study

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

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

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Structure-based discovery of beta2-adrenergic receptor ligands

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

N-(4-(4-(2,3-dichloro- or 2-methoxyphenyl)piperazin-1-yl)butyl)heterobiarylcarboxamides with functionalized linking chains as high affinity and enantioselective D3 receptor antagonists

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

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

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

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

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Discovery of novel human histamine H4 receptor ligands by large-scale structure-based virtual screening

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

A virtual screen for diverse ligands: discovery of selective G protein-coupled receptor antagonists

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

PROMALS3D: a tool for multiple protein sequence and structure alignments

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Discovery of novel agonists and antagonists of the free fatty acid receptor 1 (FFAR1) using virtual screening

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

The genetic design of signaling cascades to record receptor activation

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

N-desalkylquetiapine, a potent norepinephrine reuptake inhibitor and partial 5-HT1A agonist, as a putative mediator of quetiapine's antidepressant activity

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Molecular modeling of the second extracellular loop of G-protein coupled receptors and its implication on structure-based virtual screening

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

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

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Conformational complexity of G-protein-coupled receptors

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

A decade of fragment-based drug design: strategic advances and lessons learned

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Benchmarking sets for molecular docking

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

How many drug targets are there?

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Statistical potential for assessment and prediction of protein structures

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

Focused library design in GPCR projects on the example of 5-HT(2c) agonists: comparison of structure-based virtual screening with ligand-based search methods

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

ZINC--a free database of commercially available compounds for virtual screening

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

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

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

The second extracellular loop of the dopamine D2 receptor lines the binding-site crevice

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

The G protein-coupled receptor repertoires of human and mouse

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

The Cambridge Structural Database: a quarter of a million crystal structures and rising

14 July 2018

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

14 July 2018

https://api.crossref.org/works/10.1038%2FNCHEMBIO.662

The binding site of aminergic G protein-coupled receptors: the transmembrane segments and second extracellular loop

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3197762

The development and validation of a novel virtual screening cascade protocol to identify potential serotonin 5-HT(7)R antagonists

14 July 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEMBIO.662

Virtual screening of novel CB2 ligands using a comparative model of the human cannabinoid CB2 receptor.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEMBIO.662

An automated system for the analysis of G protein-coupled receptor transmembrane binding pockets: alignment, receptor-based pharmacophores, and their application.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEMBIO.662

Molecular modeling of the three-dimensional structure of dopamine 3 (D3) subtype receptor: discovery of novel and potent D3 ligands through a hybrid pharmacophore- and structure-based database searching approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEMBIO.662

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/10.1038%2FNCHEMBIO.662

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEMBIO.662

Ligand-supported Homology Modelling of Protein Binding-sites using Knowledge-based Potentials

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEMBIO.662

Building alternate protein structures using the elastic network model.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEMBIO.662

Rapid context-dependent ligand desolvation in molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEMBIO.662

Definition of the G protein-coupled receptor transmembrane bundle binding pocket and calculation of receptor similarities for drug design.

21 January 2018

1 reference

https://api.crossref.org/works/10.1038%2FNCHEMBIO.662

Intramolecular hydrogen bonding in medicinal chemistry

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21926995

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

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

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21926995

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1038/NCHEMBIO.662

1 reference

PMCID

3197762

Dimensions Publication ID

6 September 2017

0 references

1 reference

6 September 2017

1 reference

PMCID

3197762