MolecularRift, a Gesture Based Interaction Tool for Controlling Molecules in 3-D

Abstract: Visualization of molecular models is a vital part in modern drug design. Improved visualization methods increases the conceptual understanding and enables faster and better decision making. The introduction of virtual reality goggles such as Oculus Rift has introduced new opportunities for the capabilities of such visualisations. A new interactive visualization tool (MolecularRift), which lets the user experience molecular models in a virtual reality environment, was developed in collaboration with AstraZeneca. In an attempt to create a more natural way to interact with the tool, users can steer and control molecules through hand gestures. The gestures are recorded using depth data from a Mircosoft Kinect v2 sensor and interpreted using per pixel algorithms, which only focus on the captured frames thus freeing the user from additional devices such as cursor, keyboard, touchpad or even piezoresistive gloves. MolecularRift was developed from a usability perspective using an iterative developing process and test group evaluations. The iterations allowed an agile process where features easily could be evaluated to monitor behavior and performance, resulting in a user-optimized tool. We conclude with reflections on virtual reality's capabilities in chemistry and possibilities for future projects.