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Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening

Overview of attention for article published in Journal of Cheminformatics, March 2018
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Mentioned by

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5 tweeters

Citations

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7 Dimensions

Readers on

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29 Mendeley
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Title
Spectrophores as one-dimensional descriptors calculated from three-dimensional atomic properties: applications ranging from scaffold hopping to multi-target virtual screening
Published in
Journal of Cheminformatics, March 2018
DOI 10.1186/s13321-018-0268-9
Pubmed ID
Authors

Rafaela Gladysz, Fabio Mendes Dos Santos, Wilfried Langenaeker, Gert Thijs, Koen Augustyns, Hans De Winter

Abstract

Spectrophores are novel descriptors that are calculated from the three-dimensional atomic properties of molecules. In our current implementation, the atomic properties that were used to calculate spectrophores include atomic partial charges, atomic lipophilicity indices, atomic shape deviations and atomic softness properties. This approach can easily be widened to also include additional atomic properties. Our novel methodology finds its roots in the experimental affinity fingerprinting technology developed in the 1990's by Terrapin Technologies. Here we have translated it into a purely virtual approach using artificial affinity cages and a simplified metric to calculate the interaction between these cages and the atomic properties. A typical spectrophore consists of a vector of 48 real numbers. This makes it highly suitable for the calculation of a wide range of similarity measures for use in virtual screening and for the investigation of quantitative structure-activity relationships in combination with advanced statistical approaches such as self-organizing maps, support vector machines and neural networks. In our present report we demonstrate the applicability of our novel methodology for scaffold hopping as well as virtual screening.

Twitter Demographics

The data shown below were collected from the profiles of 5 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 29 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 29 100%

Demographic breakdown

Readers by professional status Count As %
Student > Bachelor 6 21%
Researcher 5 17%
Student > Ph. D. Student 3 10%
Student > Master 3 10%
Other 2 7%
Other 5 17%
Unknown 5 17%
Readers by discipline Count As %
Pharmacology, Toxicology and Pharmaceutical Science 6 21%
Chemistry 6 21%
Biochemistry, Genetics and Molecular Biology 4 14%
Engineering 2 7%
Social Sciences 1 3%
Other 2 7%
Unknown 8 28%

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 28 March 2018.
All research outputs
#11,504,535
of 19,798,657 outputs
Outputs from Journal of Cheminformatics
#582
of 745 outputs
Outputs of similar age
#144,098
of 293,061 outputs
Outputs of similar age from Journal of Cheminformatics
#1
of 1 outputs
Altmetric has tracked 19,798,657 research outputs across all sources so far. This one is in the 40th percentile – i.e., 40% of other outputs scored the same or lower than it.
So far Altmetric has tracked 745 research outputs from this source. They typically receive a lot more attention than average, with a mean Attention Score of 10.5. This one is in the 19th percentile – i.e., 19% 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 293,061 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 48th percentile – i.e., 48% of its contemporaries scored the same or lower than it.
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