23 Nov Pushing the Boundaries
Published in Progressmedia.ca, Vol 22 No. 5
By Tom Mason
It has been called a cross between Facebook and Google for chemists. A joint undertaking with data specialists in the University of Prince Edward Island library and computational chemists at UPEI and Memorial University of Newfoundland is poised to become an invaluable tool for chemists, pharmaceutical companies, and other industries. The initiative, led by UPEI computational chemist Jason Pearson, is developing an open-model system for storing and performing sophisticated searches of vast amounts of computational chemical data.
Pearson first conceived the idea of creating a portal for computational chemists in 2009, shortly after the University of Prince Edward Island hired him as an assistant professor. “In computational chemistry, we generate a lot of data,” he says. “I wanted to find a solution for managing that data, but I couldn’t find any.”
As luck would have it, one of the world’s leading experts in data stewardship, UPEI librarian Mark Leggott, happened to be just down the hall from Pearson’s office. “He showed me a prototype for an interface with the capacity to do what I wanted to do,” says Pearson. “We still didn’t have the infrastructure in place, but I started to think that everyone in our field could use this. If we shared it, it could become an important hub for chemistry and science.”
Pearson enlisted the help of others, including Memorial professor Ray Poirier, who was already working on a similar idea. Compute Canada stepped in to help with computational infrastructure, while UPEI-based company Three Oaks Innovations Inc. began looking at commercializing the database that was soon branded the Retrievium Portal.
The new portal will allow chemists and researchers to sift through vast amounts of data—a shortcut that will streamline the development of new products and research. The system’s algorithms will become “smarter” over time as new data is entered by users, giving scientists the power to push the boundaries of chemical simulation.
Pearson dislikes the Facebook analogy but admits it’s one that everyone understands. “There is a real social aspect to this,” he says. “The data comes from a community of users who can contribute to the database, message each other, and create groups of like-minded scientists who might be working on similar projects. It will be a great collaboration tool.”