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Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations

Overview of attention for article published in Journal of Computer-Aided Molecular Design, September 2017
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About this Attention Score

  • Above-average Attention Score compared to outputs of the same age (54th percentile)
  • Good Attention Score compared to outputs of the same age and source (78th percentile)

Mentioned by

twitter
3 tweeters

Citations

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2 Dimensions

Readers on

mendeley
11 Mendeley
Title
Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations
Published in
Journal of Computer-Aided Molecular Design, September 2017
DOI 10.1007/s10822-017-0054-1
Pubmed ID
Authors

Edithe Selwa, Eddy Elisée, Agustin Zavala, Bogdan I. Iorga

Abstract

Our participation to the D3R Grand Challenge 2 involved a protocol in two steps, with an initial analysis of the available structural data from the PDB allowing the selection of the most appropriate combination of docking software and scoring function. Subsequent docking calculations showed that the pose prediction can be carried out with a certain precision, but this is dependent on the specific nature of the ligands. The correct ranking of docking poses is still a problem and cannot be successful in the absence of good pose predictions. Our free energy calculations on two different subsets provided contrasted results, which might have the origin in non-optimal force field parameters associated with the sulfonamide chemical moiety.

Twitter Demographics

The data shown below were collected from the profiles of 3 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 11 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 11 100%

Demographic breakdown

Readers by professional status Count As %
Researcher 4 36%
Student > Ph. D. Student 2 18%
Student > Master 2 18%
Other 1 9%
Student > Bachelor 1 9%
Other 1 9%
Readers by discipline Count As %
Chemistry 4 36%
Biochemistry, Genetics and Molecular Biology 3 27%
Agricultural and Biological Sciences 2 18%
Medicine and Dentistry 1 9%
Physics and Astronomy 1 9%
Other 0 0%

Attention Score in Context

This research output has an Altmetric Attention Score of 2. 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 14 September 2017.
All research outputs
#6,482,164
of 11,768,109 outputs
Outputs from Journal of Computer-Aided Molecular Design
#383
of 560 outputs
Outputs of similar age
#117,391
of 265,036 outputs
Outputs of similar age from Journal of Computer-Aided Molecular Design
#3
of 14 outputs
Altmetric has tracked 11,768,109 research outputs across all sources so far. This one is in the 43rd percentile – i.e., 43% of other outputs scored the same or lower than it.
So far Altmetric has tracked 560 research outputs from this source. They receive a mean Attention Score of 4.3. This one is in the 31st percentile – i.e., 31% 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 265,036 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 54% of its contemporaries.
We're also able to compare this research output to 14 others from the same source and published within six weeks on either side of this one. This one has done well, scoring higher than 78% of its contemporaries.