(Q34092829)

31 July 2017

title

Utilizing experimental data for reducing ensemble size in flexible-protein docking (English)

1 reference

31 July 2017

Mengang Xu

1

1 reference

31 July 2017

Markus A Lill

series ordinal

2

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31 July 2017

publication date

19 December 2011

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Journal of Chemical Information and Modeling

31 July 2017

published in

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31 July 2017

volume

52

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31 July 2017

issue

1

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31 July 2017

page(s)

187-198

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Efficient incorporation of protein flexibility and dynamics into molecular docking simulations

31 July 2017

cites work

1 reference

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Significant enhancement of docking sensitivity using implicit ligand sampling

28 July 2018

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Accounting for induced-fit effects in docking: what is possible and what is not?

28 July 2018

1 reference

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Global dynamics of proteins: bridging between structure and function

28 July 2018

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An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics

28 July 2018

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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

28 July 2018

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Flexible ligand docking to multiple receptor conformations: a practical alternative

28 July 2018

1 reference

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Benchmarking sets for molecular docking

28 July 2018

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28 July 2018

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28 July 2018

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

28 July 2018

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Implications of protein flexibility for drug discovery

28 July 2018

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

28 July 2018

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Exploring expression data: identification and analysis of coexpressed genes

28 July 2018

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

28 July 2018

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Tackling the challenges posed by target flexibility in drug design

28 July 2018

1 reference

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Accommodating protein flexibility for structure-based drug design

28 October 2018

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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

28 October 2018

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Managing protein flexibility in docking and its applications

28 October 2018

1 reference

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In pursuit of virtual lead optimization: pruning ensembles of receptor structures for increased efficiency and accuracy during docking

28 October 2018

1 reference

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

28 October 2018

1 reference

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

28 October 2018

1 reference

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

28 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3337782

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

28 October 2018

1 reference

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Computational drug design accommodating receptor flexibility: the relaxed complex scheme

28 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3337782

Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation

28 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3337782

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

28 October 2018

1 reference

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28 October 2018

Identifiers

DOI

10.1021/CI200428T

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31 July 2017

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DBLP Dataset 2021-01-02

28 January 2021

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31 July 2017

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