How 3-D Printing And Augmented Reality Can Help Design Better Drugs

Pathbreaking work at Arthur Olson's Molecular Graphics Lab.

Drug design is a scientific problem so important that researchers are willing to throw just about any kind of creative problem-solving approach at it, including tech-buzzwords like gamification and augmented reality. The latter approach comes from Arthur Olson’s Molecular Graphics Laboratory at the Scripps Research Institute: He uses 3-D printers to spit out physical models of drugs and enzymes, and attaches augmented-reality tags to them so that computer vision can help researchers find the optimal fit.

The reason this approach is worth exploring is that designing drugs comes down to piecing together the molecular structure of their chemical parts in the best possible way, so that they literally latch onto the surface of their targets like a magnetic Tetris piece. Tactile feedback is a very powerful tool for this kind of puzzle-solving, which is where Olson’s 3-D-printed models come in—think of it like playing with a Rubik’s cube, except the solution may help cure HIV.

But this is science, after all, and fiddling with a physical model won’t provide detailed measurements of molecular energetics. That’s where the augmented reality comes in. A tag on the model is recognized by a webcam and Olson’s software, which generates a pixel-accurate digital overlay on a computer screen that the researcher can watch like a real-time heads-up display as she manipulates the model. The digital overlay computes and displays all kinds of scientific detail that isn’t manifest in the model, which can help guide the researcher’s manipulations into even more productive directions.

Finding the right molecular "fit" isn’t something that can be effectively calculated using brute force—it has to be discovered, using a fusion of human intuition and digital visualization. Olson’s interface ingeniously combines both kinds of intelligence in a way that lets them complement each other instead of get in the way, so that unexpected breakthroughs may have a better chance at surfacing.

[See more from Olson’s lab | Via New Scientist]

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  • vbeauty

    What is amazing (viz-a-viz image at top) is that the popular iconography of chemistry is the ball and stick representation! This architectural system was pioneered by Linus Pauling in his work revealing the relationship between molecular function and structure - in the 30s! Arthur Olson's work is part of the great tradition of scientists who work simultaneously with physical models and equations to make breakthrough discoveries about chemistry and biology. Scientists work as designers too!