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A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening

Overview of attention for article published in Journal of Cheminformatics, March 2018
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About this Attention Score

  • Above-average Attention Score compared to outputs of the same age (59th percentile)

Mentioned by

twitter
6 tweeters

Readers on

mendeley
31 Mendeley
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Title
A novel interaction fingerprint derived from per atom score contributions: exhaustive evaluation of interaction fingerprint performance in docking based virtual screening
Published in
Journal of Cheminformatics, March 2018
DOI 10.1186/s13321-018-0264-0
Pubmed ID
Authors

Julia B. Jasper, Lina Humbeck, Tobias Brinkjost, Oliver Koch

Abstract

Protein ligand interaction fingerprints are a powerful approach for the analysis and assessment of docking poses to improve docking performance in virtual screening. In this study, a novel interaction fingerprint approach (PADIF, protein per atom score contributions derived interaction fingerprint) is presented which was specifically designed for utilising the GOLD scoring functions' atom contributions together with a specific scoring scheme. This allows the incorporation of known protein-ligand complex structures for a target-specific scoring. Unlike many other methods, this approach uses weighting factors reflecting the relative frequency of a specific interaction in the references and penalizes destabilizing interactions. In addition, and for the first time, an exhaustive validation study was performed that assesses the performance of PADIF and two other interaction fingerprints in virtual screening. Here, PADIF shows superior results, and some rules of thumb for a successful use of interaction fingerprints could be identified.

Twitter Demographics

The data shown below were collected from the profiles of 6 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 > Master 9 29%
Researcher 9 29%
Student > Bachelor 4 13%
Student > Ph. D. Student 3 10%
Student > Doctoral Student 2 6%
Other 2 6%
Unknown 2 6%
Readers by discipline Count As %
Agricultural and Biological Sciences 9 29%
Chemistry 8 26%
Biochemistry, Genetics and Molecular Biology 3 10%
Computer Science 2 6%
Pharmacology, Toxicology and Pharmaceutical Science 2 6%
Other 2 6%
Unknown 5 16%

Attention Score in Context

This research output has an Altmetric Attention Score of 3. 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 26 May 2018.
All research outputs
#6,624,253
of 12,988,455 outputs
Outputs from Journal of Cheminformatics
#342
of 521 outputs
Outputs of similar age
#125,079
of 311,897 outputs
Outputs of similar age from Journal of Cheminformatics
#1
of 1 outputs
Altmetric has tracked 12,988,455 research outputs across all sources so far. This one is in the 48th percentile – i.e., 48% of other outputs scored the same or lower than it.
So far Altmetric has tracked 521 research outputs from this source. They typically receive more attention than average, with a mean Attention Score of 9.2. This one is in the 32nd percentile – i.e., 32% 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 311,897 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 59% of its contemporaries.
We're also able to compare this research output to 1 others from the same source and published within six weeks on either side of this one. This one has scored higher than all of them