(Q33934472)

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Structure-based virtual screening of glycogen synthase kinase 3β inhibitors: analysis of scoring functions applied to large true actives and decoy sets.

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scholarly article

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Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21679374%20AND%20SRC:MED&resulttype=core&format=json

5 February 2020

Structure-based virtual screening of glycogen synthase kinase 3β inhibitors: analysis of scoring functions applied to large true actives and decoy sets (English)

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21679374%20AND%20SRC:MED&resulttype=core&format=json

5 February 2020

virtual screening

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based on heuristic

inferred from title

Dmitry I. Osolodkin

1

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21679374%20AND%20SRC:MED&resulttype=core&format=json

5 February 2020

Vladimir Palyulin

2

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21679374%20AND%20SRC:MED&resulttype=core&format=json

5 February 2020

author name string

Nikolay S Zefirov

3

1 reference

Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21679374%20AND%20SRC:MED&resulttype=core&format=json

5 February 2020

publication date

29 July 2011

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21679374%20AND%20SRC:MED&resulttype=core&format=json

5 February 2020

Chemical Biology and Drug Design

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Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21679374%20AND%20SRC:MED&resulttype=core&format=json

5 February 2020

78

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Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21679374%20AND%20SRC:MED&resulttype=core&format=json

5 February 2020

3

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21679374%20AND%20SRC:MED&resulttype=core&format=json

5 February 2020

378-390

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:21679374%20AND%20SRC:MED&resulttype=core&format=json

5 February 2020

Role of glycogen synthase kinase-3 in insulin resistance and type 2 diabetes

1 reference

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21 January 2018

GSK3 at the edge: regulation of developmental specification and cell polarization

1 reference

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GSK-3: a key player in neurodegeneration and memory.

1 reference

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Discovery and development of GSK3 inhibitors for the treatment of type 2 diabetes

1 reference

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21 January 2018

Multiple roles for glycogen synthase kinase-3 as a drug target in Alzheimer's disease

1 reference

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21 January 2018

Glycogen synthase kinase-3 (GSK3) in psychiatric diseases and therapeutic interventions

1 reference

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Preclinical efficacy on GSK-3 inhibitors: towards a future generation of powerful drugs

1 reference

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Measuring the accuracy of diagnostic systems

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

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

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Discovery of potent and bioavailable GSK-3beta inhibitors

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Comparative virtual and experimental high-throughput screening for glycogen synthase kinase-3beta inhibitors

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Benchmarking sets for molecular docking

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

GSK3 inhibitors: development and therapeutic potential

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Gaussian docking functions

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Deciphering common failures in molecular docking of ligand-protein complexes.

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Detailed analysis of scoring functions for virtual screening

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Consensus scoring for ligand/protein interactions

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

A geometric approach to macromolecule-ligand interactions

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Development and validation of a genetic algorithm for flexible docking

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.

1 reference

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21 January 2018

A general and fast scoring function for protein-ligand interactions: a simplified potential approach.

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

StAR: a simple tool for the statistical comparison of ROC curves

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Pose prediction accuracy in docking studies and enrichment of actives in the active site of GSK-3beta.

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Description and assessment of a model for GSK-3beta database virtual screening.

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Identification of small molecules that inhibit GSK-3beta through virtual screening

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Kinase inhibitors and the case for CH...O hydrogen bonds in protein-ligand binding

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

CH...O and CH...N hydrogen bonds in ligand design: a novel quinazolin-4-ylthiazol-2-ylamine protein kinase inhibitor

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

2-{3-[4-(Alkylsulfinyl)phenyl]-1-benzofuran-5-yl}-5-methyl-1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta with good brain permeability

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Design, synthesis and structure-activity relationships of 1,3,4-oxadiazole derivatives as novel inhibitors of glycogen synthase kinase-3beta

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Synthesis and kinase inhibitory activity of novel substituted indigoids.

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Synthesis and biological evaluation of novel oxophenylarcyriaflavins as potential anticancer agents

1 reference

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21 January 2018

Indirubins inhibit glycogen synthase kinase-3 beta and CDK5/p25, two protein kinases involved in abnormal tau phosphorylation in Alzheimer's disease. A property common to most cyclin-dependent kinase inhibitors?

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Structural basis for the synthesis of indirubins as potent and selective inhibitors of glycogen synthase kinase-3 and cyclin-dependent kinases

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

6-aryl-pyrazolo[3,4-b]pyridines: potent inhibitors of glycogen synthase kinase-3 (GSK-3).

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

6-heteroaryl-pyrazolo[3,4-b]pyridines: potent and selective inhibitors of glycogen synthase kinase-3 (GSK-3).

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

5-aryl-pyrazolo[3,4-b]pyridazines: potent inhibitors of glycogen synthase kinase-3 (GSK-3).

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Design and synthesis of 7-hydroxy-1H-benzoimidazole derivatives as novel inhibitors of glycogen synthase kinase-3beta

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

N-Phenyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amines as potent and selective inhibitors of glycogen synthase kinase 3 with good cellular efficacy

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Novel pyrazolopyrimidine derivatives as GSK-3 inhibitors

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Novel GSK-3 inhibitors with improved cellular activity

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Comparative assessment of scoring functions on a diverse test set.

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Structural characterization of the GSK-3beta active site using selective and non-selective ATP-mimetic inhibitors

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Structural insights and biological effects of glycogen synthase kinase 3-specific inhibitor AR-A014418

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

GSK-3-selective inhibitors derived from Tyrian purple indirubins

1 reference

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21 January 2018

Novel bis(indolyl)maleimide pyridinophanes that are potent, selective inhibitors of glycogen synthase kinase-3

1 reference

https://api.crossref.org/works/10.1111%2FJ.1747-0285.2011.01159.X

21 January 2018

Structure-guided design of potent and selective pyrimidylpyrrole inhibitors of extracellular signal-regulated kinase (ERK) using conformational control

1 reference

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21 January 2018

First Cdc7 kinase inhibitors: pyrrolopyridinones as potent and orally active antitumor agents. 2. Lead discovery

1 reference

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21 January 2018

3-Aryl-4-(arylhydrazono)-1H-pyrazol-5-ones: Highly ligand efficient and potent inhibitors of GSK3beta

1 reference

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21 January 2018

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