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Systematic exploration of multiple drug binding sites

Overview of attention for article published in Journal of Cheminformatics, December 2017
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About this Attention Score

  • Good Attention Score compared to outputs of the same age (70th percentile)

Mentioned by

twitter
8 tweeters

Citations

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11 Dimensions

Readers on

mendeley
31 Mendeley
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Title
Systematic exploration of multiple drug binding sites
Published in
Journal of Cheminformatics, December 2017
DOI 10.1186/s13321-017-0255-6
Pubmed ID
Authors

Mónika Bálint, Norbert Jeszenői, István Horváth, David van der Spoel, Csaba Hetényi

Abstract

Targets with multiple (prerequisite or allosteric) binding sites have an increasing importance in drug design. Experimental determination of atomic resolution structures of ligands weakly bound to multiple binding sites is often challenging. Blind docking has been widely used for fast mapping of the entire target surface for multiple binding sites. Reliability of blind docking is limited by approximations of hydration models, simplified handling of molecular flexibility, and imperfect search algorithms. To overcome such limitations, the present study introduces Wrap 'n' Shake (WnS), an atomic resolution method that systematically "wraps" the entire target into a monolayer of ligand molecules. Functional binding sites are extracted by a rapid molecular dynamics shaker. WnS is tested on biologically important systems such as mitogen-activated protein, tyrosine-protein kinases, key players of cellular signaling, and farnesyl pyrophosphate synthase, a target of antitumor agents.

Twitter Demographics

The data shown below were collected from the profiles of 8 tweeters who shared this research output. Click here to find out more about how the information was compiled.

Mendeley readers

The data shown below were compiled from readership statistics for 31 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 31 100%

Demographic breakdown

Readers by professional status Count As %
Student > Bachelor 7 23%
Student > Master 6 19%
Researcher 6 19%
Student > Doctoral Student 3 10%
Student > Ph. D. Student 2 6%
Other 3 10%
Unknown 4 13%
Readers by discipline Count As %
Chemistry 8 26%
Biochemistry, Genetics and Molecular Biology 6 19%
Pharmacology, Toxicology and Pharmaceutical Science 3 10%
Agricultural and Biological Sciences 3 10%
Chemical Engineering 1 3%
Other 4 13%
Unknown 6 19%

Attention Score in Context

This research output has an Altmetric Attention Score of 5. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 08 January 2018.
All research outputs
#3,086,036
of 12,354,606 outputs
Outputs from Journal of Cheminformatics
#273
of 489 outputs
Outputs of similar age
#106,111
of 357,816 outputs
Outputs of similar age from Journal of Cheminformatics
#14
of 20 outputs
Altmetric has tracked 12,354,606 research outputs across all sources so far. This one has received more attention than most of these and is in the 74th percentile.
So far Altmetric has tracked 489 research outputs from this source. They typically receive more attention than average, with a mean Attention Score of 9.1. This one is in the 43rd percentile – i.e., 43% of its peers scored the same or lower than it.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 357,816 tracked outputs that were published within six weeks on either side of this one in any source. This one has gotten more attention than average, scoring higher than 70% of its contemporaries.
We're also able to compare this research output to 20 others from the same source and published within six weeks on either side of this one. This one is in the 25th percentile – i.e., 25% of its contemporaries scored the same or lower than it.