Rapid chemical analysis that takes days to complete in a lab can now be done with the click of a button.

A self-proclaimed “Beast in Science,” associate professor in the McGill Department of Chemistry, Nicolas Moitessier, worked with his team of computer engineers and biochemists at the Moitessier Research Group in Montréal to develop new software. This software allows for the rapid chemical analysis of molecules of all shapes and sizes in as short as three minutes, when the same process spans days in a lab.

When Moitessier came to McGill 14 years ago, he immediately noticed a problem: Efficient research on pharmaceutical design is impossible when it takes weeks to run drug testing.

“When you don’t have access to something what do you do? You create it,” Moitessier said. “We created a software that predicts drug activities virtually, through running synthetic schemes of molecules.”

The program, known as FORECASTER, has revolutionized the landscape of molecular pharmacology. Drug samples that once took months to design can now be virtually produced in a matter of minutes.

“My personal computer, not even one of the larger ones in the lab, can run a molecule in three minutes, maybe less,” Moitessier explained. “By simple math that amounts to 20 molecules an hour, I can leave the programming running overnight and by the next morning, depending on the molecule, I can have tested one thousand copies.”

In traditional lab settings, this procedure takes significantly longer to conduct.

The hardest part, Moitessier explained, was designing a system that is user-friendly enough to be used by chemists, while maintaining the computational complexity necessary to run an advanced software.

“We allow the virtual to guide the experimental, and the experimental to improve the virtual,” Moitessier said.

Moitessier hopes that his invention will one day provide the vital chemical analysis needed for the production of drugs in the treatment of cancer and other debilitating diseases.