(Q34519388)

2 August 2017

title

Computer-aided drug-discovery techniques that account for receptor flexibility (English)

1 reference

2 August 2017

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2

J Andrew McCammon

1 reference

2 August 2017

Jacob D Durrant

1

1 reference

2 August 2017

publication date

29 September 2010

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Current Opinion in Pharmacology

2 August 2017

published in

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2 August 2017

volume

10

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2 August 2017

issue

6

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2 August 2017

page(s)

770-774

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Computer-aided identification of Trypanosoma brucei uridine diphosphate galactose 4'-epimerase inhibitors: toward the development of novel therapies for African sleeping sickness

2 August 2017

cites work

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7 July 2018

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7 July 2018

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

7 July 2018

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Flexible ligand docking to multiple receptor conformations: a practical alternative

7 July 2018

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

7 July 2018

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Exploring experimental sources of multiple protein conformations in structure-based drug design.

7 July 2018

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

7 July 2018

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Protein complex formation by acetylcholinesterase and the neurotoxin fasciculin-2 appears to involve an induced-fit mechanism

7 July 2018

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Application of a Theory of Enzyme Specificity to Protein Synthesis

7 July 2018

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

7 July 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Flexible docking in solution using metadynamics

7 July 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Molecular modelling prediction of ligand binding site flexibility

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Discovery of a novel binding trench in HIV integrase.

7 July 2018

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Implications of protein flexibility for drug discovery

7 July 2018

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Protein flexibility and drug design: how to hit a moving target.

7 July 2018

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Designing non-peptide peptidomimetics in the 21st century: inhibitors targeting conformational ensembles.

7 July 2018

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

7 July 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

High-throughput docking for lead generation

7 July 2018

1 reference

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Approaches to solving the rigid receptor problem by identifying a minimal set of flexible residues during ligand docking

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

FlexE: efficient molecular docking considering protein structure variations.

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Analysis of a data set of paired uncomplexed protein structures: new metrics for side-chain flexibility and model evaluation.

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Developing a dynamic pharmacophore model for HIV-1 integrase.

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Accommodating protein flexibility in computational drug design

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Folding funnels and conformational transitions via hinge-bending motions

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Folding funnels and binding mechanisms

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Folding funnels, binding funnels, and protein function

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Flexible protein-ligand docking by global energy optimization in internal coordinates.

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Molecular docking to ensembles of protein structures

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

"Soft docking": matching of molecular surface cubes

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Four-dimensional docking: a fast and accurate account of discrete receptor flexibility in ligand docking

7 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

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

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Sampling of slow diffusive conformational transitions with accelerated molecular dynamics

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

ROSETTALIGAND: protein-small molecule docking with full side-chain flexibility.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Optimization and computational evaluation of a series of potential active site inhibitors of the V82F/I84V drug-resistant mutant of HIV-1 protease: an application of the relaxed complex method of structure-based drug design

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Molecular docking of balanol to dynamics snapshots of protein kinase A.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Representing receptor flexibility in ligand docking through relevant normal modes.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

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

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Accelerated molecular dynamics: a promising and efficient simulation method for biomolecules

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

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

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

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

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Computational drug design accommodating receptor flexibility: the relaxed complex scheme

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in AutoDock

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Fully flexible low-mode docking: application to induced fit in HIV integrase.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Side-chain flexibility in proteins upon ligand binding.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

An analysis of conformational changes on protein-protein association: implications for predictive docking.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Docking of flexible ligands to flexible receptors in solution by molecular dynamics simulation.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

Ligand docking to proteins with discrete side-chain flexibility.

27 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3026641

A method for including protein flexibility in protein-ligand docking: improving tools for database mining and virtual screening

27 October 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/20888294

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1016/J.COPH.2010.09.001

1 reference

2 August 2017

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2 August 2017

1 reference