Ghislain Deslongchamps’s research is in computer-assisted molecular design, a field that can lead to highly potent and specific drugs. His work has yielded the inventions of Reverse-Docking, a new method to design artificial nano-molecular devices, and Post-Dock, a visualization tool. He has also developed software for the suite sold by Chemical Computing Group Inc.: EM-Dock, GI-MOE, and Post-Dock.
n his lab, University of New Brunswick chemistry professor Ghislain Deslongchamps adapts computational chemistry tools normally used for the drug design industry and applies them to other areas. They have developed computational methods for the design of what he calls asymmetric organocatalysts, metal-free organic molecules that can catalyze organic reactions. These are of great interest to the pharmaceutical industry and other chemical manufacturers because they can produce molecules as single stereoisomers and without the use of potentially toxic metals. Traditional methods of organic synthesis would often produce drugs as a 50/50 mixture of stereoisomers, one having the desired biological activity while its mirror-image stereoisomer being inactive or potentially harmful. Modern drug synthesis requires methods of asymmetric synthesis that can produce only the desired stereoisomer. An example, recently in the news, is that of thalidomide which was sold in the 1960s as a 50/50 mixture of stereoisomers. One treated morning sickness in pregnant women; the other was a teratogen and caused birth defects. “That really exemplifies how critical the pharmaceutical industry’s need to manufacture drugs as single stereoisomers is,” Dr. Deslongchamps says.
His lab is creating tools inspired by those used in computer-assisted drug design — one called “reverse-rocking” and the other called “virtual screening.” They then use them to design and discover new asymmetric catalysts that could eventually be used by the drug industry. The computations they do are extremely time onerous and require heavy computational resources. “We are extremely fortunate to be part of ACEnet and having access to the Compute Canada resources to do the research that we do,” Dr. Deslongchamps says. “A lot of the work we do might otherwise take months of calculating as opposed to days. It’s almost impractical to do this research on a single computer.”