Eli Lilly develops asthma drug
David Herron of Eli Lilly and Company harnessed high-performance computing to aid the fight against asthma from the moment the company joined NCSA’s Industrial Program, now the Private Sector Program, in 1987. Herron and the Lilly research team studied a class of small molecules known as leukotrienes, which cause the lungs to stiffen and become irritated. Lilly’s goal was to develop receptor antagonists that recognize receptors in the lungs, bind to them, and block the leukotrienes. In other words, they wanted to build something that looked enough like the leukotrienes that a receptor accepts it but different enough that it doesn’t trigger a reaction.
Before the advent of supercomputing, “A lot of [chemists’] work was done on the backs of envelopes,” Herron said. This limitation often resulted in a trial-and-error approach to synthesizing drugs—a method that costs time and money.
Herron and his team’s work on the Cray X-MP/48 and with visualization specialists at NCSA helped usher in the era of rational drug design. In 1992, Herron worked with NCSA to visualize more than two gigabytes of data. The animation—which ran 45 minutes and took about a year to complete—analyzed and compared the shapes that three known leukotriene molecules most often assume.
“We can take that molecule from the back of the envelope, do a three-dimensional simulation of its behavior, and see if it has the right shape [to match up to a receptor]. Your chances of making mistakes are a lot less,” Herron said.