The article Exploring DrugBank in Virtual Reality Chemical Space has been published by the Journal of Chemical Information and Modeling.

Abstract

The recent general availability of low-cost virtual reality headsets and accompanying three-dimensional (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 two-dimensional (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 have been 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, 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 (https://github.com/reymond-group/virtual-reality-chemical-space).

Author(s): Daniel Probst, Jean-Louis Reymond