(Q36385771)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28560482%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

title

Integrated In Silico Fragment-Based Drug Design: Case Study with Allosteric Modulators on Metabotropic Glutamate Receptor 5 (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28560482%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

1 reference

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28560482%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

author name string

Yuemin Bian

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28560482%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

Zhiwei Feng

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28560482%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

Xiang-Qun Xie

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28560482%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

language of work or name

English

0 references

publication date

30 May 2017

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28560482%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28560482%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

volume

19

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28560482%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

issue

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28560482%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

page(s)

1235-1248

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28560482%20AND%20SRC:MED&resulttype=core&format=json

GPCR-Bench: A Benchmarking Set and Practitioners' Guide for G Protein-Coupled Receptor Docking

21 March 2020

cites work

1 reference

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Computational Advances for the Development of Allosteric Modulators and Bitopic Ligands in G Protein-Coupled Receptors

27 July 2018

1 reference

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Fragment-based drug discovery using the SHAPES method

27 July 2018

1 reference

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Regulation of G protein-coupled receptors by allosteric ligands

27 July 2018

1 reference

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Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Allosteric modulation of seven transmembrane spanning receptors: theory, practice, and opportunities for central nervous system drug discovery

27 July 2018

1 reference

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Fragment-based lead discovery: challenges and opportunities

27 July 2018

1 reference

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Orthosteric- and allosteric-induced ligand-directed trafficking at GPCRs

27 July 2018

1 reference

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New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays

27 July 2018

1 reference

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Transforming fragments into candidates: small becomes big in medicinal chemistry

27 July 2018

1 reference

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From fragment to clinical candidate--a historical perspective.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Molecular basis for amino acid sensing by family C G-protein-coupled receptors

27 July 2018

1 reference

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Allosteric modulators of GPCRs: a novel approach for the treatment of CNS disorders

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

G-protein-coupled receptors: from classical modes of modulation to allosteric mechanisms

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Integration of fragment screening and library design

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Application of fragment-based lead generation to the discovery of novel, cyclic amidine beta-secretase inhibitors with nanomolar potency, cellular activity, and high ligand efficiency

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Application of fragment screening and fragment linking to the discovery of novel thrombin inhibitors.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Computer-based de novo design of drug-like molecules

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Fragment-based lead discovery

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

A ‘Rule of Three’ for fragment-based lead discovery?

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Evolution, structure, and activation mechanism of family 3/C G-protein-coupled receptors

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Python: a programming language for software integration and development

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

The Design of Leadlike Combinatorial Libraries

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Anatomy of hot spots in protein interfaces

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

RECAP--retrosynthetic combinatorial analysis procedure: a powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

An all atom force field for simulations of proteins and nucleic acids

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Fragment and Structure-Based Drug Discovery for a Class C GPCR: Discovery of the mGlu5 Negative Allosteric Modulator HTL14242 (3-Chloro-5-[6-(5-fluoropyridin-2-yl)pyrimidin-4-yl]benzonitrile)

21 September 2018

1 reference

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Allosteric Binding Site and Activation Mechanism of Class C G-Protein Coupled Receptors: Metabotropic Glutamate Receptor Family

21 September 2018

1 reference

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Creating novel activated factor XI inhibitors through fragment based lead generation and structure aided drug design

21 September 2018

1 reference

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Structure of class C GPCR metabotropic glutamate receptor 5 transmembrane domain

21 September 2018

1 reference

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Structure of a class C GPCR metabotropic glutamate receptor 1 bound to an allosteric modulator

21 September 2018

1 reference

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Fragment-based lead discovery and design

21 September 2018

1 reference

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ASD v2.0: updated content and novel features focusing on allosteric regulation

21 September 2018

1 reference

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Metabotropic glutamate receptor 5-negative allosteric modulators for the treatment of psychiatric and neurological disorders (2009-July 2013).

21 September 2018

1 reference

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Drugs for allosteric sites on receptors

21 September 2018

1 reference

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Strategies for the selective regulation of kinases with allosteric modulators: exploiting exclusive structural features.

21 September 2018

1 reference

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AFQ056, a new mGluR5 antagonist for treatment of fragile X syndrome

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Computational approaches for fragment-based and de novo design

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Discovering potent small molecule inhibitors of cyclophilin A using de novo drug design approach

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Prediction of photosensitivity of 1,4-dihydropyridine antihypertensives by quantitative structure-property relationship.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Discovery of a potent and brain penetrant mGluR5 positive allosteric modulator

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

An evaluation of the implementation of the Cramer classification scheme in the Toxtree software

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

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

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Benchmarking sets for molecular docking

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

How many drug targets are there?

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

On the attribution and additivity of binding energies

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Flux (1): a virtual synthesis scheme for fragment-based de novo design.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Library design for fragment based screening

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Allosteric binding sites on cell-surface receptors: novel targets for drug discovery

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

A new benzodiazepine pharmacology.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

The Sequence of the Human Genome

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Enthalpy-entropy compensation and heat capacity changes for protein-ligand interactions: general thermodynamic models and data for the binding of nucleotides to ribonuclease A.

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5836546

Scoring noncovalent protein-ligand interactions: a continuous differentiable function tuned to compute binding affinities

21 September 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/28560482

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Comparison of QSPR models of octanol/water partition coefficient for vitamins and non vitamins

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/28560482

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1208/S12248-017-0093-5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28560482%20AND%20SRC:MED&resulttype=core&format=json

Dimensions Publication ID

21 March 2020

0 references

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:28560482%20AND%20SRC:MED&resulttype=core&format=json

21 March 2020

PubMed publication ID

28560482

1 reference