Powering In Silico Pharmaceutical Innovation with Robust IT

April 26, 2021 - Three-dimensional modeling has emerged as a powerful resource in drug discovery and repurposing, and more recently, its expanded use has led to unprecedented breakthroughs in understanding the novel coronavirus and ways to combat COVID-19 through new vaccines and therapeutics.

But none of these advancements in 3-D modeling would be possible without available computational power and data storage on which to run resource-intensive simulations. Cutting-edge data storage and processing have opened the door to accelerating drug discovery.

The rise of in silico research and data-driven insights is changing how pharmaceutical and life sciences organizations invest in new and existing drugs and ultimately bring them to market more quickly.

Let's take a look at two areas where high performance compute and storage have the potential to revolutionize the drug discovery life cycle.

Drug Discovery

A growing body of research shows that drug discovery is a long and expensive process, with many new drugs failing due to preclinical and clinical safety issues. Together, these represent approximately 40 percent of drug discontinuation, according to several studies. And despite an uptick in research and development spending, fewer new drugs are coming to market.

By making use of in silico tools and approaches, researchers can realize benefits early in the drug discovery process from target identification and validation to hit identification and hit-to-lead, ultimately arriving at lead optimization. Such virtual screening techniques are showing great promise, but they are easily hindered by traditional infrastructure.

"These methods rely on the conformations of atoms in 3D space; as a result, they are computationally intensive since the number of possible conformations of proteins and compounds increase exponentially with the increasing number of rotatable bonds," write Rifaioglu et al.

While machine learning and other forms of artificial intelligence can be brought to bear on drug discovery, training these systems requires massive volumes of data and "extreme amounts of computational power."

"GPU-based technologies are emerging lately to provide affordable high-performance computational equipment to scale to the level of big data," the authors add.

Oncologists, in particular, are eager to leverage computational modeling and simulations to speed their research.

"Cancer and biomedical science, in general, will benefit from the combination of in silico with in vitro and in vivo methods, resulting in higher specificity and speed, providing more accurate, more detailed and refined models faster," claim Jean-Quartier et al.

Drug Repurposing

Three-dimensional modeling holds similar benefits for drug repurposing, also known as drug repositioning, where existing drugs lead to new therapeutic uses. By applying drug repositioning strategies, pharmaceutical companies can increase their efficiency in identifying new biological targets, saving costs and reducing the potential for failure.

According to a 2007 commentary in Nature, a drug takes close to 15 years and $800 million to get to market, and despite increased funding by federal agencies such as NIH, only 20–30 compounds are approved each year. "Fast, affordable drug development is a vision that contrasts sharply with the current state of drug discovery," coauthors Curtis Chong and David Sullivan, Jr. stated at the time.

More than a decade later, Cha et al. estimate that close to one-third of new drug approvals come from repurposed drugs and create close to one-quarter of the pharmaceutical industry's annual revenue.

Drug repurposing has been integral to the fight against COVID-19. In one recent study, computational screening of antiviral and antimalarial drugs has identified existing drugs capable of treating patients with the virus by targeting the COVID-19 proteinase. Researchers observed the molecular docking of 67 approved drugs using in silico techniques, singling out eight candidates that warrant further investigation.

Folding@home: Where Compute and Research Collide

Much of the knowledge underpinning drug development and treatments for novel conditions and viruses comes from understanding the structure and behavior of proteins and the amino acids comprising them.

As the National Library of Medicine notes, proteins are large, complex molecules vital to the functioning of cells, tissues, and ultimately organs. The structure and behavior of a protein come from the arrangement of 20 different types of amino acids.

Fighting disease and novel viruses is a race against the clock to identify the proteins at play and methods for modulating their function in the body.

Folding@home is a distributed computing project supported by some of the world's leading technology companies, including Pure Storage.

By volunteering computational power through the use of an application on their computers, volunteers can support researchers who work on simulating protein dynamics implicated in various diseases. "Insights from this data are helping scientists to better understand biology, and providing new opportunities for developing therapeutics," the organization notes.

"The last numbers we had showed us bringing in about six terabytes of data per hour, and those are now out-of-date," Folding@home Director Dr. Greg Bowman said last August. "Before COVID, we had 30,000 devices running full time each day, which was letting us routinely run calculations that would have cost millions of dollars in cloud services. Within the last two months, I would guess we have grown by well more than hundred-fold and now have more than 4 million devices folding at home. As you can imagine, storage has become a priority pretty quickly.

For the pharmaceutical industry to better understand and treat disease, they must have the technological infrastructure in place to reduce the duration from information to insight from months and years to days and weeks. By combining computational processing and data storage, they can speed innovation during and beyond a global crisis.

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Learn more about Pure Storage's work with Folding@home here.

Pure Storage (NYSE: PSTG) gives technologists their time back. Pure delivers a modern data experience that empowers organizations to run their operations as a true, automated, storage as-a-service model seamlessly across multiple clouds. One of the fastest-growing enterprise IT companies in history, Pure helps customers put data to use while reducing the complexity and expense of managing the infrastructure behind it. And with a certified customer satisfaction score in the top one percent of B2B companies, Pure's ever-expanding list of customers are among the happiest in the world.