Virtual reality video game developed by chemistry professor, Envision Center and students opens up drug discovery to non-scientists
April 21, 2017
Thanks to Purdue professor Gaurav Chopra, the next major breakthrough in the fight against cancer or Alzheimer’s may come from a teenager playing a video game.
Driven by a goal of engaging the public in scientific discovery, Chopra, an assistant professor of chemistry, partnered with ITaP’s Envision Center and Purdue students to develop a virtual reality video game that allows a player – even one with little knowledge of chemistry – to potentially discover a new treatment for disease by manipulating drug compounds into the binding pockets of protein “targets.”
The target proteins loaded into the game have been identified as playing some role in disease and finding a compound that inhibits or enhances their function may lead to an important advance in treatment. As the player rearranges the drug compound and docks it into the target protein, the game displays a score that represents how well the compound is binding to the target.
“People may or may not know anything about chemistry per se, but they can really feel as if they are inside the binding pocket and they can move molecules around, and they will be guided by the program from our lab, CANDOCK,” explains Chopra.
Because humans have an innate tendency to learn by feeling and exploring the environments around them, Chopra saw virtual reality as a natural platform for the game. He sought out the Envision Center, whose staff and students helped bring his idea to life. The game uses the center’s HTC VIVE, an immersive virtual reality headset and wireless hand controls that let a user receive haptic, or touch, feedback.
“We focused on virtual reality mainly because VR gives you a really intuitive sense of manipulation and in the field of drug design being able to visualize data is really important,” says Jordan McGraw, a first year graduate student in computer graphics technology, who helped design the game along with Wei Zhang and Brandon Stewart, undergraduates in computer science, and Jonathan Fine, a chemistry graduate student working with Chopra.
Chopra eventually hopes to make the technology available to anyone through a mobile application. High scores in the game – representing configurations that beat Chopra’s best computational predictions – will be tested by his biological “wet lab,” and the game user or team will be listed as a co-author on any resulting paper.
If it seems unlikely that someone with no formal training in biology or chemistry could beat the prediction of an expert like Chopra, it may be helpful to consider the scale of the problem.
“If you have a small molecule with 100 atoms, the possible ways of arranging these atoms are on the order of 10^47 (think a one with 47 zeros behind it),” explains Chopra. “That is astronomical in terms of computing power, which is why we need supercomputers. But if you scale this problem out as a crowd-sourcing problem, then it can be tackled by multiple people at the same time. And if you make it into a game, people will figure out how to get a better score in the game, even if they don’t have a deep understanding of the chemistry behind it.”
Even if none of the users succeeds in making a major breakthrough, data analytics from the players’ strategies will be used to enhance Chopra’s existing computational methods.
Chopra’s goal is not only to potentially discover new drugs, but also to foster a love of science and chemistry among the game’s users. He eventually plans to up the entertainment factor even more by designing a multi-player game that lets users compete against each other as well as the computer.
“My goal is just to get people excited about science and involved with it,” says Chopra. “Hopefully we can do some good science along with it.”
The technology also has applications beyond the field of drug discovery. Along with Chemistry Professor Roy Tasker and the Envision Center, Chopra has been awarded an Instructional Innovation Program grant to bring virtual reality chemistry “living tutorials” into the classroom. Students will be able to use those tutorials to, for example, feel the attraction or repulsion between molecules, rather than simply being told how they interact.
To learn more about working with the Envision Center, contact Laura Theademan, the center’s program manager, firstname.lastname@example.org, or George Takahashi, the center’s technical lead, email@example.com.