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Core Hopping specifications

Information


Unique identifier OMICS_18935
Name Core Hopping
Software type Pipeline/Workflow
Interface Graphical user interface
Restrictions to use None
Operating system Unix/Linux
Computer skills Medium
Stability Stable
Maintained Yes

Versioning


No version available

Maintainer


  • person_outline QikProp Team

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Core Hopping citations

 (4)
library_books

Design, Synthesis, Biological Activity and Molecular Dynamics Studies of Specific Protein Tyrosine Phosphatase 1B Inhibitors over SHP 2

2013
Int J Mol Sci
PMCID: 3709806
PMID: 23774838
DOI: 10.3390/ijms140612661

[…] gh the rigid docking model with the stand-precision (SP) scoring function [,] to estimate the binding affinities.In order to gain high binding affinity inhibitors of PTP1B over SHP-2, the program for Core-Hopping [,] in Schrodinger suite 2009 was utilized in this study that has the function to perform both the fragment-based replacing and molecular docking. During the process of core-hopping, the […]

call_split

Scaffold Based Pan Agonist Design for the PPARα, PPARβ and PPARγ Receptors

2012
PLoS One
PMCID: 3485212
PMID: 23119024
DOI: 10.1371/journal.pone.0048453
call_split See protocol

[…] e compound, because in many cases it is the side chains that bind to the receptors . However, it also makes sense to vary the core structure to find novel compounds (scaffolds). In the present study, core hopping algorithm (CombiGlid 2.5. Schrodinger LLC, New York, 2009) was adopted during the molecular docking procedure with the functions to perform both fragment-based replacing and docking. The […]

call_split

Design Novel Dual Agonists for Treating Type 2 Diabetes by Targeting Peroxisome Proliferator Activated Receptors with Core Hopping Approach

2012
PLoS One
PMCID: 3369836
PMID: 22685582
DOI: 10.1371/journal.pone.0038546
call_split See protocol

[…] e mobility of AF2 via binding a ligand and hence make it able to regulate the gene expression . The drug-like database and the fragment database derived from ZINC were used for virtual screening and core hopping searching, respectively. […]

library_books

Novel Inhibitor Design for Hemagglutinin against H1N1 Influenza Virus by Core Hopping Method

2011
PLoS One
PMCID: 3227604
PMID: 22140516
DOI: 10.1371/journal.pone.0028111

[…] studies, the present study was initiated in an attempt to find a new anti-influenza compound by screening the fragment database for the optimal constituent inhibitor. Meanwhile, the techniques of the core hopping with glide docking and molecular dynamic simulation were also utilized to analyze the binding interactions between the inhibitor and HA1, in hopes that the findings thus obtained will be […]

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