(Q38089793)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23495904%20AND%20SRC:MED&resulttype=core&format=json

26 February 2020

title

Incorporating protein flexibility into docking and structure-based drug design (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23495904%20AND%20SRC:MED&resulttype=core&format=json

26 February 2020

0 references

0 references

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23495904%20AND%20SRC:MED&resulttype=core&format=json

26 February 2020

author name string

Xavier Fradera

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23495904%20AND%20SRC:MED&resulttype=core&format=json

26 February 2020

language of work or name

English

0 references

publication date

1 September 2006

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23495904%20AND%20SRC:MED&resulttype=core&format=json

Expert Opinion on Drug Discovery

26 February 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23495904%20AND%20SRC:MED&resulttype=core&format=json

26 February 2020

volume

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23495904%20AND%20SRC:MED&resulttype=core&format=json

26 February 2020

issue

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23495904%20AND%20SRC:MED&resulttype=core&format=json

26 February 2020

page(s)

335-349

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23495904%20AND%20SRC:MED&resulttype=core&format=json

26 February 2020

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Quantitative structure-activity relationships by distance geometry: thyroxine binding site.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

A geometric approach to macromolecule-ligand interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Docking flexible ligands to macromolecular receptors by molecular shape

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

High-throughput X-ray crystallography for drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

High-throughput protein crystallography and drug discovery.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Virtual screening of chemical libraries

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

The Energy Landscapes and Motions of Proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Heterogeneity and inaccuracy in protein structures solved by X-ray crystallography.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Application and limitations of X-ray crystallographic data in structure-based ligand and drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

The role of dynamics in enzyme activity

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Proteins in action: the physics of structural fluctuations and conformational changes

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

NMR studies of protein structure and dynamics

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Molecular dynamics and protein function

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Simultaneous determination of protein structure and dynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Intrinsic dynamics of an enzyme underlies catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

The Database of Macromolecular Motions: new features added at the decade mark

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Representing receptor flexibility in ligand docking through relevant normal modes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Accounting for global protein deformability during protein-protein and protein-ligand docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Can conformational change be described by only a few normal modes?

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Allosteric inhibition through core disruption

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Implications of protein flexibility for drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Application of a Theory of Enzyme Specificity to Protein Synthesis

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Conformational changes observed in enzyme crystal structures upon substrate binding

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Crystal structure of an Hsp90-nucleotide-p23/Sba1 closed chaperone complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Structure of microsomal cytochrome P450 2B4 complexed with the antifungal drug bifonazole: insight into P450 conformational plasticity and membrane interaction.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Crystal structure of human cytochrome P450 2C9 with bound warfarin

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

The structure of human microsomal cytochrome P450 3A4 determined by X-ray crystallography to 2.05-A resolution

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

X-ray crystal structure of the liver X receptor beta ligand binding domain: regulation by a histidine-tryptophan switch

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

The three-dimensional structure of the liver X receptor beta reveals a flexible ligand-binding pocket that can accommodate fundamentally different ligands

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Probing molecular docking in a charged model binding site

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Is allostery an intrinsic property of all dynamic proteins?

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Folding and binding cascades: dynamic landscapes and population shifts

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Coupling between catalytic site and collective dynamics: a requirement for mechanochemical activity of enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Interactions in native binding sites cause a large change in protein dynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Order changes within receptor systems upon ligand binding: receptor tightening/oligomerisation and the interpretation of binding parameters

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

The contribution of vibrational entropy to molecular association. The dimerization of insulin.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Direct determination of vibrational density of states change on ligand binding to a protein.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Conformation coupled enzyme catalysis: single-molecule and transient kinetics investigation of dihydrofolate reductase

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Understanding noncovalent interactions: ligand binding energy and catalytic efficiency from ligand-induced reductions in motion within receptors and enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Structural and functional analyses of benzamidine-based inhibitors in complex with trypsin: implications for the inhibition of factor Xa, tPA, and urokinase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Lessons in molecular recognition: the effects of ligand and protein flexibility on molecular docking accuracy.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Protein flexibility is an important component of structure-based drug discovery.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Conformational flexibility models for the receptor in structure based drug design.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

"Soft docking": matching of molecular surface cubes

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Efficient method for high-throughput virtual screening based on flexible docking: discovery of novel acetylcholinesterase inhibitors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Soft docking and multiple receptor conformations in virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Docking ligands onto binding site representations derived from proteins built by homology modelling.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Ligand docking to proteins with discrete side-chain flexibility.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Development and validation of a genetic algorithm for flexible docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Structure-based identification of binding sites, native ligands and potential inhibitors for G-protein coupled receptors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Receptor flexibility in de novo ligand design and docking.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Side-chain flexibility in protein-ligand binding: the minimal rotation hypothesis

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Molecular docking to ensembles of protein structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

FlexE: efficient molecular docking considering protein structure variations.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Efficient conformational sampling of local side-chain flexibility

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Receptor flexibility in the in silico screening of reagents in the S1' pocket of human collagenase

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Testing a flexible-receptor docking algorithm in a model binding site

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Determinants of retinoid X receptor transcriptional antagonism

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Computational drug design accommodating receptor flexibility: the relaxed complex scheme

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Identification of a minimal subset of receptor conformations for improved multiple conformation docking and two-step scoring

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Rapid protein-ligand docking using soft modes from molecular dynamics simulations to account for protein deformability: binding of FK506 to FKBP.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Impact of induced fit on ligand binding to the androgen receptor: a multidimensional QSAR study to predict endocrine-disrupting effects of environmental chemicals

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Novel procedure for modeling ligand/receptor induced fit effects.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Guided docking approaches to structure-based design and screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Virtual ligand screening: strategies, perspectives and limitations

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Modeling water molecules in protein-ligand docking using GOLD.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

The Uppsala Electron-Density Server

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Side-chain flexibility in proteins upon ligand binding.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Virtual screening using protein-ligand docking: avoiding artificial enrichment.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335

Biomolecular modeling: Goals, problems, perspectives

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.1.4.335