Mining flexible-receptor docking experiments to select promising protein receptor snapshots (Q33787280)

29 July 2017

Mining flexible-receptor docking experiments to select promising protein receptor snapshots (English)

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29 July 2017

Karina S Machado

1

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Osmar Norberto de Souza

object named as

Osmar Norberto de Souza

series ordinal

4

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author name string

Ana T Winck

series ordinal

2

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29 July 2017

Duncan D A Ruiz

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3

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29 July 2017

language of work or name

English

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publication date

22 December 2010

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29 July 2017

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29 July 2017

11 Suppl 5

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29 July 2017

S6

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https://scigraph.springernature.com/pub.10.1186/1471-2164-11-s5-s6

29 July 2017

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cites work

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Managing protein flexibility in docking and its applications

4 July 2018

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Target flexibility: an emerging consideration in drug discovery and design

4 July 2018

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Flexible ligand docking to multiple receptor conformations: a practical alternative

4 July 2018

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

4 July 2018

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Flexible ligand-flexible protein docking in protein kinase systems

4 July 2018

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Probing mechanisms of resistance to the tuberculosis drug isoniazid: Conformational changes caused by inhibition of InhA, the enoyl reductase from Mycobacterium tuberculosis

4 July 2018

1 reference

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Mechanism of thioamide drug action against tuberculosis and leprosy

4 July 2018

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

4 July 2018

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The drug development crisis: efficiency and safety

4 July 2018

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Slow-onset inhibition of 2-trans-enoyl-ACP (CoA) reductase from Mycobacterium tuberculosis by an inorganic complex.

4 July 2018

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Combining docking and molecular dynamic simulations in drug design

4 July 2018

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4 July 2018

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

4 July 2018

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

4 July 2018

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Targeting tuberculosis and malaria through inhibition of Enoyl reductase: compound activity and structural data

4 July 2018

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Structure-based virtual screening: an overview

4 July 2018

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A combinatorial approach to protein docking with flexible side chains

4 July 2018

1 reference

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Complexity and simplicity of ligand-macromolecule interactions: the energy landscape perspective

4 July 2018

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4 July 2018

The Protein Data Bank

1 reference

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Development and validation of a genetic algorithm for flexible docking

4 July 2018

1 reference

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Molecular docking to ensembles of protein structures

4 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3045799

Crystal structure and function of the isoniazid target of Mycobacterium tuberculosis

4 July 2018

1 reference

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Ligand-protein docking and rational drug design.

4 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3045799

"Soft docking": matching of molecular surface cubes

4 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3045799

Structure-based strategies for drug design and discovery

4 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3045799

Protein cutoff scanning: A comparative analysis of cutoff dependent and cutoff free methods for prospecting contacts in proteins.

4 July 2018

1 reference

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Molecular dynamics simulation studies of the wild-type, I21V, and I16T mutants of isoniazid-resistant Mycobacterium tuberculosis enoyl reductase (InhA) in complex with NADH: toward the understanding of NADH-InhA different affinities

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3045799

An inorganic iron complex that inhibits wild-type and an isoniazid-resistant mutant 2-trans-enoyl-ACP (CoA) reductase from Mycobacterium tuberculosis.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3045799

The relaxed complex method: Accommodating receptor flexibility for drug design with an improved scoring scheme

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3045799

Computational drug design accommodating receptor flexibility: the relaxed complex scheme

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3045799

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

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3045799

Ligand docking to proteins with discrete side-chain flexibility.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3045799

Prediction of the binding sites of huperzine A in acetylcholinesterase by docking studies.

30 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3045799

10.1186/1471-2164-11-S5-S6

30 October 2018

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DOI

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29 July 2017

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29 July 2017

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