Dynamic Docking: A Paradigm Shift in Computational Drug Discovery. (Q47374327)

http://europepmc.org/abstract/MED/29165360

15 January 2018

3 references

20 June 2019

19 September 2019

12 August 2020

Dynamic Docking: A Paradigm Shift in Computational Drug Discovery. (English)

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http://europepmc.org/abstract/MED/29165360

15 January 2018

main subject

biomedical investigative technique

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19 September 2019

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12 August 2020

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1

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10 June 2020

Matteo Masetti

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10 June 2020

author name string

Martina Bertazzo

2

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10 June 2020

Maurizio Recanatini

3

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10 June 2020

Andrea Cavalli

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10 June 2020

language of work or name

English

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publication date

22 November 2017

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http://europepmc.org/abstract/MED/29165360

15 January 2018

20 June 2019

19 September 2019

12 August 2020

4 references

20 June 2019

19 September 2019

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29165360%20AND%20SRC:MED&resulttype=core&format=json

10 June 2020

12 August 2020

22

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10 June 2020

issue

11

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Creative Commons Attribution

10 June 2020

copyright license

3 references

20 June 2019

19 September 2019

12 August 2020

0 references

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Role of Molecular Dynamics and Related Methods in Drug Discovery.

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

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The drug-target residence time model: a 10-year retrospective

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To milliseconds and beyond: challenges in the simulation of protein folding

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Protein-ligand docking in the new millennium--a retrospective of 10 years in the field

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A geometric approach to macromolecule-ligand interactions

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Efficient incorporation of protein flexibility and dynamics into molecular docking simulations

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Exploring the role of receptor flexibility in structure-based drug discovery

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Protein-ligand docking.

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Protein Flexibility in Drug Discovery: From Theory to Computation

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Molecular docking and structure-based drug design strategies

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Variability in docking success rates due to dataset preparation

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The Energy Landscapes and Motions of Proteins

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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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The statistical-thermodynamic basis for computation of binding affinities: a critical review

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Classification of current scoring functions.

21 January 2018

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Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC-MurF): experimental and computational characterization

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21 January 2018

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Single-molecule pulling simulations can discern active from inactive enzyme inhibitors

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21 January 2018

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Dynamic undocking and the quasi-bound state as tools for drug discovery.

21 January 2018

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

21 January 2018

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21 January 2018

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Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies

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Developing a dynamic pharmacophore model for HIV-1 integrase.

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Protein flexibility in docking and surface mapping

21 January 2018

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Driving Structure-Based Drug Discovery through Cosolvent Molecular Dynamics

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Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules

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21 January 2018

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Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations

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Full protein flexibility is essential for proper hot-spot mapping.

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Moving Beyond Active-Site Detection: MixMD Applied to Allosteric Systems

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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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DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:29165360%20AND%20SRC:MED&resulttype=core&format=json

10 June 2020

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10 June 2020

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