(Q38574930)

4 September 2017

title

Flexible receptor docking for drug discovery (English)

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4 September 2017

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Chung F Wong

1

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4 September 2017

language of work or name

English

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publication date

27 August 2015

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Expert Opinion on Drug Discovery

4 September 2017

published in

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4 September 2017

volume

10

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4 September 2017

issue

11

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4 September 2017

page(s)

1189-1200

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Anton, a special-purpose machine for molecular dynamics simulation

4 September 2017

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Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitors

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Ensemble docking into flexible active sites. Critical evaluation of FlexE against JNK-3 and beta-secretase.

21 January 2018

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21 January 2018

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Exploring protein flexibility: incorporating structural ensembles from crystal structures and simulation into virtual screening protocols

21 January 2018

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Molecular docking of balanol to dynamics snapshots of protein kinase A.

21 January 2018

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Representing receptor flexibility in ligand docking through relevant normal modes.

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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Computational drug design accommodating receptor flexibility: the relaxed complex scheme

21 January 2018

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Bridging implicit and explicit solvent approaches for membrane electrostatics

21 January 2018

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Flexible ligand docking to multiple receptor conformations: a practical alternative

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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

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

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Accounting for global protein deformability during protein-protein and protein-ligand docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Efficient inclusion of receptor flexibility in grid-based protein-ligand docking.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Essential dynamics of proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

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

21 January 2018

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https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

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21 January 2018

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Systematic exploitation of multiple receptor conformations for virtual ligand screening

21 January 2018

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Benchmarking sets for molecular docking

21 January 2018

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21 January 2018

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ReFlexIn: a flexible receptor protein-ligand docking scheme evaluated on HIV-1 protease

21 January 2018

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Predicting the accuracy of protein-ligand docking on homology models.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Recipes for the selection of experimental protein conformations for virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Reduction of false positives in structure-based virtual screening when receptor plasticity is considered.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Accelerated molecular dynamics: a promising and efficient simulation method for biomolecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Conformational adaptation in drug-target interactions and residence time

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Residence time of receptor-ligand complexes and its effect on biological function

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Drug-target residence time and its implications for lead optimization

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

A study of the molecular mechanism of binding kinetics and long residence times of human CCR5 receptor small molecule allosteric ligands

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Beyond thermodynamics: drug binding kinetics could influence epidermal growth factor signaling

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Poisson–Boltzmann Methods for Biomolecular Electrostatics

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Erratum: The role of dynamic conformational ensembles in biomolecular recognition

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Conformational selection of protein kinase A revealed by flexible-ligand flexible-protein docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian Dynamics program

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Replica-exchange multicanonical algorithm and multicanonical replica-exchange method for simulating systems with rough energy landscape

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

Multidimensional replica-exchange method for free-energy calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2015.1078308

10.1517/17460441.2015.1078308

21 January 2018

Identifiers

DOI

1 reference

4 September 2017

1 reference