3D qHTS Visualizer - 2020 Shiny Contest Submission

3D qHTS Visualizer

Authors: Bryan Queme
Working with Shiny < 1 year

Abstract: Quantitative high-throughput screening (qHTS) is a technique widely used for early drug discovery. However, there have been challenges for 3D graphing of the vast amount of data from such screens.

Full Description: Obtaining a comprehensive view of the level of bioactivity from qHTS is highly informative from several perspectives. This type of data visualization can provide a pharmacological assessment supporting the identification of compounds displaying a structure-activity relationship for further development. Our application allows researchers to visualize chemical compounds from a 10,000-foot view.
In addition, the script used to graph the qHTS data, before becoming an application, has allowed our team to graph 3-dimensional qHTS data for various assays in a simple and time-efficient manner. Before creating this application, we used various software to graph the 3D qHTS data. While they were able to accomplish the task, they were not user friendly and incredibly time consuming.
Two of the main purposes of developing this application were 1) to reduce the data graphing processing time and 2) to create a user-friendly application for biologists, chemists, informaticians, and the general public to create 3D qHTS graphs. Creating a user-friendly application for everyone could encourage research reproducibility because a lot of the data from qHTS assays are available on PubChem. However, there is no standard open-source tool, that we know of, to recreate these graphs. Our hope is that by creating open-source tools we can help the scientific community to visualize their research data better.


Category: Research
Keywords: Quantitative High-Throughput Screening; Waterfall plots; Concentration-response; Dose-response
Shiny app: https://quemeb.shinyapps.io/3D-qHTS-visualizer/
Repo: https://github.com/quemeb/Shiny-Contest-2020
RStudio Cloud: https://rstudio.cloud/project/1000381

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