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Exploring Drugbank in Virtual Reality Chemical Space

preprint
revised on 02.08.2018 and posted on 02.08.2018 by Daniel Probst, Jean-Louis Reymond
The recent general availability of low-cost virtual reality headsets, and accompanying 3D engine support, presents an opportunity to bring the concept of chemical space into virtual environments. While virtual reality applications represent a category of widespread tools in other fields, their use in the visualization and exploration of abstract data such as chemical spaces has been experimental. In our previous work we established the concept of interactive 2D maps of chemical spaces, followed by interactive web-based 3D visualizations, culminating in the interactive web-based 3D visualization of extremely large chemical spaces. Virtual reality chemical spaces are a natural extension of these concepts. As 2D and 3D embeddings, and projections of high-dimensional chemical fingerprint spaces were shown to be valuable tools in chemical space visualization and exploration, existing pipelines of data mining and preparation can be extended to be used in virtual reality applications. Here we present an application based on the Unity engine and the virtual reality toolkit (VRTK), allowing for the interactive exploration of chemical space populated by Drugbank compounds in virtual reality. The source code of the application as well as the most recent build are available on GitHub.

Funding

Swiss National Science Foundation, NCCR TransCure

History

Email Address of Submitting Author

daniel.probst@dcb.unibe.ch

Institution

University of Bern

Country

Switzerland

ORCID For Submitting Author

0000-0003-1737-4407

Declaration of Conflict of Interest

The authors declare no competing financial interest.

Version Notes

Initial Version

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in Journal of Chemical Information and Modeling

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