(Molecular) Virtual Reality For All

Thursday, 10 December 2015

Everyone who has seen Steven Spielberg’s pioneering science-fiction thriller Minority Report remembers Tom Cruise performing his iconic gestures of moving around objects in an augmented reality. Ever since I first saw that movie I have wanted to do similar things, but with molecules.

It took awhile, along with a few ‘unlucky’ internal funding proposals, until the opportunity finally presented itself. Or rather, a very talented computer science student presented himself and asked to do his master thesis in our group. The student (Magnus Norrby) insisted on using something called “Oculus Rift”. Oculus Rift is the latest within video-gaming and utilizes so-called head-mounted displays, used to create a virtual reality (VR).

We agreed to combine the VR goggles with the MS Kinect v2 (the sensor your kids use when playing Just Dance, Brunswick Pro Bowling or FIFA2015 on the Xbox). In this manner we eliminated the need for standard but artificial devices such as a mouse, keyboard or touch-pads to create a more natural a way to interact with molecules. After six months of creative hard-work we had developed a molecular visualizer from scratch (Molecular Rift). Molecular Rift creates a virtual reality environment where users can interact with molecules through gestures. Very, very cool.

Virtual reality is not new to molecular modeling, but its improved performance and affordability certainly is. The cost for setting up this VR environment (i.e. Oculus Rift and MS Kinect) is reasonable (a couple of hundred USD), and our Molecular Rift tool can easily be used on a lap-top at home or in office spaces. By implementing a powerful cheminformatics tool-kit and making the executable (and all source code) available at GitHub (free of charge) we have received a good amount of attention in social media lately.

A frequent question often posed to us is “Although cool, is Molecular Rift more useful than traditional molecular visualizers”? This is not easy to answer at this stage. First, something that we often forget – no single method will by itself make all the difference (not even the revolutionary CRISPR). Each method, however valuable it is, is one part of the puzzle, and every improvement is useful. Second, a virtual reality experience is very different from using conventional 3D computer graphics. In the virtual reality, objects have a location in 3D-space relative to the user’s position – you are working with things as opposed to working with images of things. In essence, we remove the glass screen monitor and let you enter, say, a protein-ligand complex and look around. The presence changes everything. Finally, the science and art of molecular design is often the inspiration by a collection of different ideas, suggestions and datasets. By simply putting the user in a virtual reality, new ideas may spark which might not have been imagined in a different setting.

A virtual reality experience is futile to try to explain. I’ll cite a recent Wired article instead: “Virtual reality is famously indescribable; I can write all day about what it’s like to descend into the sea in a shark cage, or hang out with a lonely hedgehog, or walk through the streets of Liberia, or sit in a fake room and watch real Netflix on a giant fake TV. Until you do it yourself, though, it’s all just words.”

To sum up, we have created the next generation of molecular visualizers. If you believe that understanding the third dimension of proteins and ligands is important in drug design, then we believe virtual reality the best way to do it. If you would like to know more, the Molecular Rift paper is here and blogposts are here and here. If you would like to try it out, please feel free to drop by. In fact we encourage you to drop by. Feedback from users helps us to drive the tool further.

There may be other possible applications for Molecular Rift. For example, Chemistry as a University subject is certainly not a trendy subject. In many countries gloomy pictures are reported. Gamifying chemistry and connecting modern innovation such as this to the new generation of tech savvy students might be one way to motivate and inspire the next generation of chemists.