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manuscript_vrcs.pdf (434.79 kB)
Exploring Drugbank in Virtual Reality Chemical Space
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
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.