Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase. (Q30333072)

18 June 2017

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

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18 June 2017

Louise Birch

1

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18 June 2017

Christopher W Murray

2

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18 June 2017

Michael J Hartshorn

3

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18 June 2017

Ian J Tickle

4

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18 June 2017

Marcel L Verdonk

5

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18 June 2017

1 December 2002

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Journal of Computer - Aided Molecular Design

18 June 2017

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18 June 2017

16

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18 June 2017

12

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18 June 2017

855-869

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18 June 2017

The Protein Data Bank

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12 December 2020

Screening a peptidyl database for potential ligands to proteins with side-chain flexibility

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12 December 2020

The structure of the complex between influenza virus neuraminidase and sialic acid, the viral receptor

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12 December 2020

Three-dimensional structure of influenza A N9 neuraminidase and its complex with the inhibitor 2-deoxy 2,3-dehydro-N-acetyl neuraminic acid

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12 December 2020

Drug design against a shifting target: a structural basis for resistance to inhibitors in a variant of influenza virus neuraminidase

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12 December 2020

'Flu' and structure-based drug design

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12 December 2020

A review of protein-small molecule docking methods

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12 December 2020

Analysis of inhibitor binding in influenza virus neuraminidase

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12 December 2020

Design and synthesis of a series of potent and orally bioavailable noncovalent thrombin inhibitors that utilize nonbasic groups in the P1 position

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12 December 2020

The neuraminidase of influenza virus

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12 December 2020

Development and validation of a genetic algorithm for flexible docking

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12 December 2020

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

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12 December 2020

Accommodating protein flexibility in computational drug design

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12 December 2020

Structures of aromatic inhibitors of influenza virus neuraminidase

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12 December 2020

Application of a self-consistent mean field theory to predict protein side-chains conformation and estimate their conformational entropy

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12 December 2020

A sialic acid-derived phosphonate analog inhibits different strains of influenza virus neuraminidase with different efficiencies

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12 December 2020

Side-chain flexibility in proteins upon ligand binding.

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12 December 2020

Three-dimensional structure of the complex of 4-guanidino-Neu5Ac2en and influenza virus neuraminidase

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12 December 2020

Influenza B virus neuraminidase can synthesize its own inhibitor

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12 December 2020

Rational design of potent, bioavailable, nonpeptide cyclic ureas as HIV protease inhibitors

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12 December 2020

Flexible docking using Tabu search and an empirical estimate of binding affinity.

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12 December 2020

Guanidinobenzoic acid inhibitors of influenza virus neuraminidase

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12 December 2020

Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking

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12 December 2020

Exploring the conformational space of protein side chains using dead-end elimination and the A* algorithm

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12 December 2020

Novel aromatic inhibitors of influenza virus neuraminidase make selective interactions with conserved residues and water molecules in the active site

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12 December 2020

Flexible docking allowing induced fit in proteins: insights from an open to closed conformational isomers

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12 December 2020

AstexViewer: a visualisation aid for structure-based drug design

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12 December 2020

Influenza neuraminidase inhibitors possessing a novel hydrophobic interaction in the enzyme active site: design, synthesis, and structural analysis of carbocyclic sialic acid analogues with potent anti-influenza activity

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12 December 2020

High-throughput docking for lead generation

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12 December 2020

A strategy for theoretical binding constant, Ki, calculations for neuraminidase aromatic inhibitors designed on the basis of the active site structure of influenza virus neuraminidase.

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12 December 2020

FlexE: efficient molecular docking considering protein structure variations.

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12 December 2020

Rational design of potent sialidase-based inhibitors of influenza virus replication

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12 December 2020

The sensitivity of the results of molecular docking to induced fit effects: application to thrombin, thermolysin and neuraminidase

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12 December 2020

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

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12 December 2020

Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B

1 reference

12 December 2020

A new test set for validating predictions of protein-ligand interaction.

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12 December 2020

Systematic structure-based design and stereoselective synthesis of novel multisubstituted cyclopentane derivatives with potent antiinfluenza activity

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12 December 2020

Inhibition of neuraminidase activity by derivatives of 2-deoxy-2,3-dehydro-N-acetylneuraminic acid

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12 December 2020

Identifiers

DOI

10.1023/A:1023844626572

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journals/jcamd/BirchMHTV02

18 June 2017

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DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

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