Monday, November 16, 2015

3D Recipe: Drug Design Meets Virtual Reality

I still remember the distinct sense of wonder upon seeing the first immersive chemistry visualization environments in pharmaceutical companies' hiring brochures. These culminated in CAVEs*, where groups of scientists could congregate, done special glasses, and be surrounded by room-size, manipulable molecules. Now, the promise of bringing virtual reality to every bench chemist seems a little closer, thanks to the Molecular Rift.

Source: UIC CAVE virtual environment

In last week's ASAP issue of the Journal of Chemical Information and Modeling, a team of researchers from Lund University (Sweden) and AstraZeneca teamed up to deliver a relatively inexpensive ($500) virtual reality setup based on the Oculus Rift, a VR headset, paired with the Microsoft Kinect, a motion sensor popularly used with the Xbox. The paper prescribes a collage of open-source software - including the video game engine Unity and the chemistry informatics package Open Babel - that the Swedish researchers utilize to model metal complexes and a CB1 receptor, complete with undulating ribbons of secondary structure.

Source: Lund University / AZ

So, what's the big advance here? It's all in the control: the Kinect sensor watches the user's hands, allowing navigation of the molecular model using intuitive hand gestures. This way, the chemist doesn't have to intrude on the immersive VR with keyboards, joysticks, or mouse clicks.

Hoping to "...stimulate further development in a collaborative fashion," the authors have released the source code to the public** through the open-source code repository GitHub. If you're among the first to try it out, drop me a line!

* Cave Automatic Virtual Environment. It wouldn't be software without a good recursive acronym...
**VR headset and Kinect sensor not included : )


  1. Thanks a lot for the write-up. As author of the paper I was the first user....and might be somewhat biased, but it's very, very cool : )
    Got another student (starting on Monday next week) who will continue the development of Molecular Rift (would like to give voice recognition another shot for example). If you (or anyone else of course!) wants something implemented please feel free to drop me a line! Hope you try it!

  2. Minority Report, eh? As usual, it's important not to get seduced by the immersion and ask what it's actually saying; doubly so in this case.

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  4. Yes Wavefunction, Minority Report was indeed one inspiration. I’ve been wanting to do this since I first saw that movie…and finally the opportunity presented itself, having an extremely talented student combined with the very recent technical progress (Oculus and Kinect v2).

    Your point regarding getting seduced is very valid, and something we often heard during development. My take/hope is that it is similar to when word processor appeared. In the beginning most people kept banging on their old type-writers, and few could see beyond the idea of storing their stuff on a disc rather on paper. As time have passed, things have improved and the idea of using a type-writer now is…well…you get the picture. I hope. I rant more here.

  5. I used to imagine something like this some 10-15 years ago, in the best tradition of the sci-fi movie scientist which manipulates virtual molecules to find modes of binding ond thus new drugs...
    Now after the not-brilliant-as-everyone-expected results of predictive molecular modeling it doesn't look as attractive to me as then

  6. Here's a brief up-date. Hope that's okay? The Oculus Rift (and HTC Vive) is great, but still not accessible for everyone. You need a pricey computer, HMD goggles, and a lot cables. To make things simpler, and an effort to make chemistry the coolest school subject, we started a company, EduChem VR, developing virtual reality smartphone apps for learning Chemistry. There are three freemium apps available from our homepage: so far, designed for Google Cardboards, so anyone anywhere could try them. Later this week we'll release for the segment in between Cardboards and Oculus/HTCVive: Samsung Gear VR. Almost as high performance as Oculus, and almost as accessible as Cardboard. The future for VR I think. Would love to get some feedback.
    All the best

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