Aiming to Deliver New Drugs Faster at Less Cost in the Cloud

Publication date: November 21, 2012

Aiming to Deliver New Drugs Faster at Less Cost in the Cloud  Researchers from Molplex, a small drug discovery company; Newcastle University; and Microsoft Research Connections are working together to help scientists around the world deliver new medicines more quickly and at lower cost. This partnership has helped Molplex develop Clouds Against Disease, an offering of high-quality drug discovery services based on a new molecular discovery platform that draws its power from cloud computing with Windows Azure.  

Rethinking Drug Discovery

David Leahy, chief executive officer, MolplexDavid Leahy, chief executive officer, MolplexDavid Leahy, co-founder and chief executive officer of Molplex, envisions a way to help pharmaceutical researchers anywhere in the world form effective drug discovery teams without large investments in technology or fixed running costs. "It takes massive computing resources to search through chemical and biological databases looking for new drug candidates. Our Clouds Against Disease solution dramatically reduces the time and cost of doing that by providing computation and chemical analysis services on demand," Leahy says.

“With computing power from Windows Azure, our drug discovery process took only three weeks on the very first pass, and has become even quicker more recently.

— David Leahy, chief executive officer, Molplex

Molplex regards drug discovery as a big data and search optimization problem. Clouds Against Disease uses its computational molecular discovery platform to automate decision making that is traditionally the scientists’ task.

"Instead of having teams of scientists scanning chemical information, our software searches for structures that have multiple properties matching the search criteria," explains Leahy. "When we integrate that with highly automated chemical synthesis and screening, it becomes a much more efficient and productive way of doing drug discovery."

Data Manipulation on a Larger Scale

Molplex is helping scientists reduce the time and cost of screening large data sets of chemical compounds to identify potential drugs.Molplex is helping scientists reduce the time and cost of screening large data sets of chemical compounds to identify potential drugs.In a recent pre-clinical study, the company applied its computational platform to more than 10,000 chemical structure and biological activity data sets. This action generated 750,000 predictive relationships between chemical structure and biological effect. After generating numerous possible outcomes, Molplex then used the same validation criteria that scientists would use to narrow down the 750,000 relationships to just 23,000 models covering 1,000 biological and physico-chemical properties, a relatively small data set that humans could then manage. "It would have taken hundreds of scientists several years to do this the conventional way," Leahy says.

The speed and high level of detail provided by Windows Azure allow us to explore far beyond what would have been possible with traditional hardware resources.

— Vladimir J. Sykora, chief operating officer, Molplex

Windows Azure was critical to the success of
Clouds Against Disease. Molplex can access 100 or more Windows Azure nodes—in effect, virtual servers—to process data rapidly. The physical-world alternative would be to source, purchase, provision, and then manage 100 physical servers, which represents a significant investment in up-front costs. Before they could begin drug research, scientists taking this traditional approach would have to raise millions of dollars, but Windows Azure helps eliminate start-up costs by allowing new companies to pay for only what they use in computing resources.

Vladimir J. Sykora, chief operating officer, MolplexVladimir J. Sykora, chief operating officer, MolplexVladimir J. Sykora, co-founder and chief operating officer for Molplex, explains that the Molplex computational platform runs algorithms his company developed to calculate the numerical properties of molecules rapidly. Consequently, Molplex has been able to produce drug discovery results on a much larger scale than what was previously feasible. "We would not have been able to predict so many compounds without the cloud computing resources enabled by Windows Azure," asserts Sykora. "The speed and high level of detail provided by Windows Azure allow us to explore far beyond what would have been possible with traditional hardware resources."

Fighting Tropical Diseases

Molplex is embarking on a new collaboration with the Malaysian government to search for drugs that fight tropical diseases. This search has always been a lower priority for drug companies because the market is smaller, making it a less desirable commercial prospect. The traditional drug discovery program is geared to $1 billion a year blockbuster drugs; however, there are fewer opportunities today for drugs with that level of commercial potential.

Increasingly, scientists are researching tropical diseases that affect smaller populations; radically reducing the cost of drug discovery makes it feasible for scientists to tackle them. "Unlocking drug discovery technology from a physical location with the cloud has tremendous potential to help researchers work on curing these diseases faster and at less cost," asserts Leahy, "wherever they are in the world."

A Microsoft Research Connections project supporting advanced technology research 

 

Technologies