Communications of the ACM
Wrangling Proteins Gone Wild
Researchers at McGill University have developed a suite of software designed to speed the process of drug discovery.
Credit: Jerome Waldispuhl, Mohamed Smaoui
McGill University researchers have developed Fibrilizer, a software suite designed to accelerate the process of drug discovery for a wide range of diseases.
The programs scan misfolded proteins, known as fibrils, looking for weak spots, and then they design helpful genetic mutations to dissolve the bonds that hold the fibrils together.
"Within the space of a week, by using our programs and a supercomputer, we were able to look at billions of possible ways to weaken the bonds within these toxic protein strands," says McGill University researcher Mohamed Smaoui. "We narrowed it down to just 30 to 50 possibilities that can now be explored further. Typically biochemists can spend months or years in the lab trying to pinpoint these promising mutations."
The researchers tested Fibrilizer on a medical compound which scientists have been trying to improve for the last couple of decades. The software was able to identify a limited number of possible genetic modifications to the compound that would reduce its toxicity.
"Without supercomputers and programs of this kind, it would take much longer and be much more expensive to do this kind of research and come up with these possible solutions to the problem," says McGill University professor Jerome Waldispuhl.
From McGill University (Canada)
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