Efficient inclusion of receptor flexibility in grid-based protein-ligand docking (Q51532081)

6 April 2018

title

Efficient inclusion of receptor flexibility in grid-based protein-ligand docking (English)

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2

Martin Zacharias

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Simon Leis

1

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publication date

15 September 2011

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Journal of Computational Chemistry

published in

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volume

32

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issue

16

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page(s)

3433-3439

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Side-chain flexibility in proteins upon ligand binding

cites work

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Structural mechanisms for domain movements in proteins

21 January 2018

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Backbone dynamics in dihydrofolate reductase complexes: role of loop flexibility in the catalytic mechanism

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Protein flexibility and species specificity in structure-based drug discovery: dihydrofolate reductase as a test system.

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Conformational flexibility in the flap domains of ligand-free HIV protease

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Targeting structural flexibility in HIV-1 protease inhibitor binding

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Collective motions in HIV-1 reverse transcriptase: examination of flexibility and enzyme function.

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Structural aspects of protein kinase control-role of conformational flexibility

21 January 2018

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

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Implications of protein flexibility for drug discovery

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Managing protein flexibility in docking and its applications

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Tackling the challenges posed by target flexibility in drug design

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Computer-aided drug-discovery techniques that account for receptor flexibility

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Molecular recognition and docking algorithms

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Ligand docking to proteins with discrete side-chain flexibility.

21 January 2018

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A combinatorial approach to protein docking with flexible side chains

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"Soft docking": matching of molecular surface cubes

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Soft docking and multiple receptor conformations in virtual screening

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Protein flexibility and computer-aided drug design

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Combining docking and molecular dynamic simulations in drug design

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

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

21 January 2018

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Ensemble docking into multiple crystallographically derived protein structures: an evaluation based on the statistical analysis of enrichments

21 January 2018

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Flexible ligand docking to multiple receptor conformations: a practical alternative

21 January 2018

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Molecular docking to ensembles of protein structures

21 January 2018

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FlexE: efficient molecular docking considering protein structure variations.

21 January 2018

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

21 January 2018

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

21 January 2018

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

21 January 2018

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

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Consistent improvement of cross-docking results using binding site ensembles generated with elastic network normal modes

21 January 2018

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Ensemble Docking from Homology Models.

21 January 2018

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Conformational change of proteins arising from normal mode calculations

21 January 2018

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FlexProt: alignment of flexible protein structures without a predefinition of hinge regions

21 January 2018

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Representing receptor flexibility in ligand docking through relevant normal modes.

21 January 2018

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

21 January 2018

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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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Analysis of domain motions by approximate normal mode calculations

21 January 2018

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SWISS‐MODEL and the Swiss‐Pdb Viewer: An environment for comparative protein modeling

21 January 2018

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Staurosporine-induced conformational changes of cAMP-dependent protein kinase catalytic subunit explain inhibitory potential

21 January 2018

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Crystal structures of catalytic subunit of cAMP-dependent protein kinase in complex with isoquinolinesulfonyl protein kinase inhibitors H7, H8, and H89. Structural implications for selectivity

21 January 2018

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Crystal structure of the potent natural product inhibitor balanol in complex with the catalytic subunit of cAMP-dependent protein kinase

21 January 2018

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Analysis of protein loop closure

21 January 2018

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Principles of docking: An overview of search algorithms and a guide to scoring functions

21 January 2018

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21 January 2018

Identifiers

DOI

10.1002/JCC.21923

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6 April 2018

DBLP publication ID

journals/jcc/LeisZ11

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DBLP Dataset 2021-01-02

28 January 2021

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6 April 2018