Ensemble-based virtual screening reveals potential novel antiviral compounds for avian influenza neuraminidase. (Q30370020)

18 August 2017

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

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18 August 2017

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6

J Andrew McCammon

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18 August 2017

Lily S Cheng

1

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18 August 2017

Rommie E Amaro

2

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18 August 2017

Dong Xu

3

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18 August 2017

Wilfred W Li

4

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18 August 2017

Peter W Arzberger

5

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18 August 2017

language of work or name

English

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publication date

18 June 2008

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Journal of Medicinal Chemistry

18 August 2017

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18 August 2017

51

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18 August 2017

3878-3894

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18 August 2017

13

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Discovery of drug-like inhibitors of an essential RNA-editing ligase in Trypanosoma brucei

18 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2652358

Novel druggable hot spots in avian influenza neuraminidase H5N1 revealed by computational solvent mapping of a reduced and representative receptor ensemble.

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2652358

Update on avian influenza A (H5N1) virus infection in humans

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2652358

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

3 June 2018

1 reference

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Mutations of neuraminidase implicated in neuraminidase inhibitors resistance

3 June 2018

1 reference

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

3 June 2018

1 reference

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Neuraminidase inhibitor-resistant recombinant A/Vietnam/1203/04 (H5N1) influenza viruses retain their replication efficiency and pathogenicity in vitro and in vivo.

3 June 2018

1 reference

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

3 June 2018

1 reference

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PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations

3 June 2018

1 reference

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Avian influenza A (H5N1) infection: targets and strategies for chemotherapeutic intervention.

3 June 2018

1 reference

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The structure of H5N1 avian influenza neuraminidase suggests new opportunities for drug design.

3 June 2018

1 reference

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Importance of neuraminidase active-site residues to the neuraminidase inhibitor resistance of influenza viruses

3 June 2018

1 reference

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Novel procedure for modeling ligand/receptor induced fit effects.

3 June 2018

1 reference

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High-throughput assays for promiscuous inhibitors.

3 June 2018

1 reference

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Oseltamivir resistance during treatment of influenza A (H5N1) infection

3 June 2018

1 reference

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Scalable molecular dynamics with NAMD

3 June 2018

1 reference

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The GROMOS software for biomolecular simulation: GROMOS05.

3 June 2018

1 reference

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Avian influenza A (H5N1) infection in humans

3 June 2018

1 reference

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Neuraminidase inhibitors for influenza

3 June 2018

1 reference

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Effect of hemagglutinin glycosylation on influenza virus susceptibility to neuraminidase inhibitors

3 June 2018

1 reference

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A component-based software environment for visualizing large macromolecular assemblies

3 June 2018

1 reference

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Docking and scoring in virtual screening for drug discovery: methods and applications

3 June 2018

1 reference

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Soft docking and multiple receptor conformations in virtual screening

3 June 2018

1 reference

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Integrating virtual screening in lead discovery

3 June 2018

1 reference

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A naphthyridine carboxamide provides evidence for discordant resistance between mechanistically identical inhibitors of HIV-1 integrase

3 June 2018

1 reference

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Discovery of a novel binding trench in HIV integrase.

3 June 2018

1 reference

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

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2652358

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

3 June 2018

1 reference

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Implications of protein flexibility for drug discovery

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2652358

Protein flexibility and computer-aided drug design

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2652358

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

3 June 2018

1 reference

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Functional balance between haemagglutinin and neuraminidase in influenza virus infections

3 June 2018

1 reference

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Computational mapping identifies the binding sites of organic solvents on proteins

3 June 2018

1 reference

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Electrostatics of nanosystems: application to microtubules and the ribosome

3 June 2018

1 reference

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

3 June 2018

1 reference

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BCX-1812 (RWJ-270201): discovery of a novel, highly potent, orally active, and selective influenza neuraminidase inhibitor through structure-based drug design

3 June 2018

1 reference

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Developing a dynamic pharmacophore model for HIV-1 integrase.

3 June 2018

1 reference

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Influenza virus neuraminidase inhibitors

3 June 2018

1 reference

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Discovery and development of GS 4104 (oseltamivir): an orally active influenza neuraminidase inhibitor

3 June 2018

1 reference

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Python: a programming language for software integration and development

3 June 2018

1 reference

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Amino acid residues contributing to the substrate specificity of the influenza A virus neuraminidase

3 June 2018

1 reference

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Locating and characterizing binding sites on proteins

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2652358

Structural evidence for a second sialic acid binding site in avian influenza virus neuraminidases

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2652358

Neuraminidase hemadsorption activity, conserved in avian influenza A viruses, does not influence viral replication in ducks

3 June 2018

1 reference

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Reduced surface: an efficient way to compute molecular surfaces

3 June 2018

1 reference

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VMD: visual molecular dynamics

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2652358

An electrostatic mechanism for substrate guidance down the aromatic gorge of acetylcholinesterase

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2652358

Influenza virus neuraminidase: structure, antibodies, and inhibitors

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2652358

Substrate specificity of the protein tyrosine phosphatases

3 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2652358

Influenza virus neuraminidase with hemagglutinin activity

3 June 2018

1 reference

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A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

3 June 2018

1 reference

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Influenza virus sialidase: effect of calcium on steady-state kinetic parameters

3 June 2018

1 reference

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

3 June 2018

1 reference

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A high-throughput screen for aggregation-based inhibition in a large compound library.

26 November 2018

1 reference

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Identification of hot spots within druggable binding regions by computational solvent mapping of proteins.

26 November 2018

1 reference

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Multiple solvent crystal structures: probing binding sites, plasticity and hydration

26 November 2018

1 reference

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Representing receptor flexibility in ligand docking through relevant normal modes.

26 November 2018

1 reference

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

26 November 2018

1 reference

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

26 November 2018

1 reference

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Harmonic mean relationship between affinity for wild-type receptors and alanine-scan mutants

26 November 2018

1 reference

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Studying enzyme binding specificity in acetylcholinesterase using a combined molecular dynamics and multiple docking approach

26 November 2018

1 reference

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Computational drug design accommodating receptor flexibility: the relaxed complex scheme

26 November 2018

1 reference

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H9N2 influenza A viruses from poultry in Asia have human virus-like receptor specificity

26 November 2018

1 reference

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Open "back door" in a molecular dynamics simulation of acetylcholinesterase.

26 November 2018

1 reference

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26 November 2018

Identifiers

DOI

10.1021/JM8001197

1 reference

18 August 2017

1 reference

18 August 2017

1 reference