Canadian researchers have turned the country’s fastest supercomputer into an Ebola-fighting machine. There are no approved vaccines for Ebola yet, but Chematria, a startup supported by the University of Toronto, is hot on the trail of a drug that will put a stop to the deadly epidemic.
Through a partnership with the University of Toronto and IBM, Chematria has deployed its proprietary approach to molecular docking simulations on a 32,767-core IBM BlueGene/Q to evaluate millions of potential Ebola drugs up to 150 times faster than previous methods.
“What we are attempting would have been considered science fiction, until now,” says Abraham Heifets, PhD, a U of T graduate and the chief executive officer of Chematria. “We are going to explore the possible effectiveness of millions of drugs, something that used to take decades of physical research and tens of millions of dollars, in mere days with our technology.”
Chematria’s virtual drug discovery platform is based on the science of deep learning neural networks. The software has previously been used to develop treatments for malaria, multiple sclerosis, hospital acquired infections, and leukemia.
Unlike traditional drug development efforts, computational drug discovery uses intelligent software to assess potential medicines. “The new system can predict the possible effectiveness of new medicines, without costly and time-consuming physical synthesis and testing,” explains the company. “The system is driven by a virtual brain that teaches itself by “studying” millions of datapoints about how drugs have worked in the past. With this vast knowledge, the software can apply the patterns it has learned to predict the effectiveness of hypothetical drugs, and suggest surprising uses for existing drugs, transforming the way medicines are discovered.”
The current Ebola outbreak in West Africa is the largest since the virus was first identified in 1976. The death toll is nearing 5,000 and modeling projections estimate there will be 5,000 to 10,000 new Ebola cases per week by December 2014. Chematria is one of several groups racing to find a cure, a medicine that will stop the virus in its tracks. Heifets and his team seek to interrupt the infection process by preventing Ebola from attaching itself to a healthy host cell. The promise of this research also extends to other viruses that use the same mechanism, such as Marburg and HIV.