(Q38994734)

English

Can We Rely on Computational Predictions To Correctly Identify Ligand Binding Sites on Novel Protein Drug Targets? Assessment of Binding Site Prediction Methods and a Protocol for Validation of Predicted Binding Sites

scientific article published on 31 October 2016

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scholarly article

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Europe PubMed Central

8 September 2017

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Europe PubMed Central

Can We Rely on Computational Predictions To Correctly Identify Ligand Binding Sites on Novel Protein Drug Targets? Assessment of Binding Site Prediction Methods and a Protocol for Validation of Predicted Binding Sites (English)

1 reference

Europe PubMed Central

8 September 2017

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based on heuristic

inferred from title

computational biology

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based on heuristic

inferred from title

Mahmoud E. Soliman

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Mahmoud E Soliman

2

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author name string

Neal K Broomhead

1

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Europe PubMed Central

8 September 2017

publication date

31 October 2016

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Europe PubMed Central

8 September 2017

Cell Biochemistry and Biophysics

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Europe PubMed Central

8 September 2017

75

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Europe PubMed Central

8 September 2017

1

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Europe PubMed Central

8 September 2017

15-23

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Europe PubMed Central

8 September 2017

https://scigraph.springernature.com/pub.10.1007/s12013-016-0769-y

0 references

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Improving protein-ligand binding site prediction accuracy by classification of inner pocket points using local features

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Beyond structural genomics: computational approaches for the identification of ligand binding sites in protein structures

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Identification of hot spots within druggable binding regions by computational solvent mapping of proteins.

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Prediction of ligand-binding sites of proteins by molecular docking calculation for a random ligand library

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Automatic generation of bioinformatics tools for predicting protein-ligand binding sites

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A molecular dynamics ensemble-based approach for the mapping of druggable binding sites.

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Identification of cavities on protein surface using multiple computational approaches for drug binding site prediction.

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Binding site detection and druggability prediction of protein targets for structure-based drug design

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EasyMIFS and SiteHound: a toolkit for the identification of ligand-binding sites in protein structures.

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Q-SiteFinder: an energy-based method for the prediction of protein-ligand binding sites.

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Understanding and predicting druggability. A high-throughput method for detection of drug binding sites

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Structure-based computational analysis of protein binding sites for function and druggability prediction

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Structure-based target druggability assessment.

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PockDrug-Server: a new web server for predicting pocket druggability on holo and apo proteins.

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21 January 2018

On the nature of cavities on protein surfaces: application to the identification of drug-binding sites

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Structure-based maximal affinity model predicts small-molecule druggability.

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A critical comparative assessment of predictions of protein-binding sites for biologically relevant organic compounds

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21 January 2018

Docking challenge: protein sampling and molecular docking performance

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

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21 January 2018

Challenges, applications, and recent advances of protein-ligand docking in structure-based drug design.

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Molecular docking and structure-based drug design strategies

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Beware of docking!

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

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Routine Access to Millisecond Time Scale Events with Accelerated Molecular Dynamics

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Efficient estimation of MMGBSA-based BEs for DNA and aromatic furan amidino derivatives.

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Free Energy Calculations by the Molecular Mechanics Poisson-Boltzmann Surface Area Method

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10 April 2023

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10.1007/S12013-016-0769-Y

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Europe PubMed Central

8 September 2017

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1 reference

Europe PubMed Central

8 September 2017

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