(Q56984187)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20237920%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

title

How to choose relevant multiple receptor conformations for virtual screening: a test case of Cdk2 and normal mode analysis (English)

1 reference

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20 January 2020

1 reference

1

1 reference

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20 January 2020

Maria A Miteva

6

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20237920%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

author name string

Liliane Mouawad

2

1 reference

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20 January 2020

Eulalie Pinto

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20237920%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

David Perahia

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20237920%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

Bruno O Villoutreix

4

1 reference

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20 January 2020

publication date

18 March 2010

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20237920%20AND%20SRC:MED&resulttype=core&format=json

European Biophysics Journal

20 January 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20237920%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

volume

39

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20237920%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

issue

9

1 reference

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20 January 2020

page(s)

1365-1372

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20237920%20AND%20SRC:MED&resulttype=core&format=json

Flexible ligand docking to multiple receptor conformations: a practical alternative

20 January 2020

cites work

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS00249-010-0592-0

N2-substituted O6-cyclohexylmethylguanine derivatives: potent inhibitors of cyclin-dependent kinases 1 and 2

21 January 2018

1 reference

12 December 2020

Soft docking and multiple receptor conformations in virtual screening

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12 December 2020

Small molecule inhibitors of the MDM2-p53 interaction discovered by ensemble-based receptor models.

1 reference

12 December 2020

ElNemo: a normal mode web server for protein movement analysis and the generation of templates for molecular replacement

1 reference

12 December 2020

Enhanced docking with the mining minima optimizer: acceleration and side-chain flexibility

1 reference

12 December 2020

Ensemble docking of multiple protein structures: considering protein structural variations in molecular docking.

1 reference

12 December 2020

Consistent improvement of cross-docking results using binding site ensembles generated with elastic network normal modes

1 reference

12 December 2020

Virtual screening strategies in drug discovery

1 reference

12 December 2020

Implications of protein flexibility for drug discovery

1 reference

12 December 2020

Normal modes for predicting protein motions: a comprehensive database assessment and associated Web tool

1 reference

12 December 2020

Unveiling the full potential of flexible receptor docking using multiple crystallographic structures

1 reference

12 December 2020

Managing protein flexibility in docking and its applications

1 reference

12 December 2020

Target flexibility: an emerging consideration in drug discovery and design

1 reference

12 December 2020

Normal mode analysis as a prerequisite for drug design: Application to matrix metalloproteinases inhibitors

1 reference

12 December 2020

Ensemble-based virtual screening reveals potential novel antiviral compounds for avian influenza neuraminidase.

1 reference

12 December 2020

A computational model of binding thermodynamics: the design of cyclin-dependent kinase 2 inhibitors

1 reference

12 December 2020

DG-AMMOS: a new tool to generate 3d conformation of small molecules using distance geometry and automated molecular mechanics optimization for in silico screening

1 reference

12 December 2020

A geometric approach to macromolecule-ligand interactions

1 reference

12 December 2020

A flexible approach to induced fit docking

1 reference

12 December 2020

Motions in hemoglobin studied by normal mode analysis and energy minimization: evidence for the existence of tertiary T-like, quaternary R-like intermediate structures

1 reference

12 December 2020

Building-block approach for determining low-frequency normal modes of macromolecules.

1 reference

12 December 2020

Surflex-Dock 2.1: robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search

1 reference

12 December 2020

Cyclin-dependent kinase inhibitors: useful targets in cell cycle regulation

1 reference

12 December 2020

Combining pharmacophore search, automated docking, and molecular dynamics simulations as a novel strategy for flexible docking. Proof of concept: docking of arginine-glycine-aspartic acid-like compounds into the alphavbeta3 binding site.

1 reference

12 December 2020

Representing receptor flexibility in ligand docking through relevant normal modes.

1 reference

12 December 2020

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design

1 reference

12 December 2020

Use of an induced fit receptor structure in virtual screening

1 reference

12 December 2020

Inhibitor binding to active and inactive CDK2: the crystal structure of CDK2-cyclin A/indirubin-5-sulphonate

1 reference

12 December 2020

Ensemble docking into flexible active sites. Critical evaluation of FlexE against JNK-3 and beta-secretase.

1 reference

12 December 2020

In pursuit of virtual lead optimization: the role of the receptor structure and ensembles in accurate docking

1 reference

12 December 2020

Protein-ligand docking accounting for receptor side chain and global flexibility in normal modes: evaluation on kinase inhibitor cross docking

1 reference

12 December 2020

All-atom empirical potential for molecular modeling and dynamics studies of proteins

1 reference

12 December 2020

Computation of low-frequency normal modes in macromolecules: improvements to the method of diagonalization in a mixed basis and application to hemoglobin

1 reference

12 December 2020

A novel computational analysis of ligand-induced conformational changes in the ATP binding sites of cyclin dependent kinases

1 reference

12 December 2020

Integrating three views of Arf1 activation dynamics

1 reference

12 December 2020

Remarkable loop flexibility in avian influenza N1 and its implications for antiviral drug design.

1 reference

12 December 2020

Protein structures in virtual screening: a case study with CDK2.

1 reference

12 December 2020

Protein flexibility and species specificity in structure-based drug discovery: dihydrofolate reductase as a test system.

1 reference

12 December 2020

Ligand-induced conformational changes: improved predictions of ligand binding conformations and affinities.

1 reference

12 December 2020

The allosteric mechanism of yeast chorismate mutase: a dynamic analysis

1 reference

12 December 2020

Multiple diverse ligands binding at a single protein site: a matter of pre-existing populations

1 reference

12 December 2020

Discovery of antiandrogen activity of nonsteroidal scaffolds of marketed drugs

1 reference

12 December 2020

Multiple modes of ligand recognition: crystal structures of cyclin-dependent protein kinase 2 in complex with ATP and two inhibitors, olomoucine and isopentenyladenine

1 reference

12 December 2020

Computational sampling of a cryptic drug binding site in a protein receptor: explicit solvent molecular dynamics and inhibitor docking to p38 MAP kinase

1 reference

12 December 2020

A normal mode analysis of structural plasticity in the biomolecular motor F(1)-ATPase

1 reference

12 December 2020

A hybrid method of molecular dynamics and harmonic dynamics for docking of flexible ligand to flexible receptor.

1 reference

12 December 2020

Large conformational changes in proteins: signaling and other functions

1 reference

12 December 2020

Fast prediction and visualization of protein binding pockets with PASS.

1 reference

12 December 2020

Prediction of the receptor conformation for iGluR2 agonist binding: QM/MM docking to an extensive conformational ensemble generated using normal mode analysis

1 reference

12 December 2020

Principles of CDK regulation

1 reference

12 December 2020

Targeting structural flexibility in HIV-1 protease inhibitor binding

1 reference

12 December 2020

Benchmarking sets for molecular docking

1 reference

12 December 2020

In pursuit of virtual lead optimization: pruning ensembles of receptor structures for increased efficiency and accuracy during docking

1 reference

12 December 2020

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

1 reference

12 December 2020

FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects

1 reference

12 December 2020

Use of normal modes for structural modeling of proteins: the case study of rat heme oxygenase 1

1 reference

12 December 2020

10.1007/S00249-010-0592-0

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:20237920%20AND%20SRC:MED&resulttype=core&format=json

20 January 2020

1 reference