Supercomputing is the future of pharmacology

According to the US FDA, it currently takes about 12 years and £1.1 billion to get a drug from initial idea to market. Supercomputing technology is reducing this time and also getting us closer to the goal of introducing personalised medicine. Here, Rick Hillum highlights how collaboration is speeding genetic modelling for the pharma and biotech industries.

With the advanced calculations performed by supercomputing, we now have the ability to recreate 3D images on screen. From simulating cell division within a cancerous cell in order to understand better how to treat it, to creating a virtual model of a cardiovascular heart pump in order to analyse its potential to damage blood, supercomputing is increasing efficiency across many sectors of scientific research.

The technology allows calculations to be conducted faster than ever before. To demonstrate exactly how fast these computers are performing, consider: the same calculations that a supercomputer can perform in just one second would take the world’s entire population 13.5 hours to complete with a calculator.

The pharmacology sector is being revolutionised by big data and high performance computing technology. This technology is allowing much of the initial work in drug development to be done virtually. This saves time and money by making the use of experimental or theoretical research in the early stages unnecessary. Instead, scientists can use targeted mathematical modelling to simulate complex phenomena on a computer screen to achieve the same outcomes.

Supercomputing in practice

Since 2012, HCP Wales has been working with Moleculomics, a life science technology SME based in South Wales, to give it the speed needed to run its computational tools – known as pipelines – fast enough to be useful to pharma and biotech companies. Moleculomics is focused on high-throughput in-silico modelling of protein structure and ligand docking, with the aim of significantly reducing the time it takes for a drug to reach the market.

The pipelines convert genetic information, in the form of DNA sequences, into detailed three-dimensional models of proteins.

 

“Information can be retrieved for analysis within three seconds”

 

Before such technology existed, it would take up to three weeks to model a protein to the precision that is available now. It takes Moleculomics just 12 seconds and, with the information uploaded on to the database, information can be retrieved for analysis within three seconds.

These are crucial steps in the move towards personalised medicine as the already developed pipelines have the potential to simulate the interactions of a new drug with all proteins of a much higher specificity. The supercomputing technology developed by Moleculomics not only improves efficacy in targeting the correct protein, but also identifies ‘off target hits’ to reduce side effects caused by interactions with other proteins.

This approach could also improve the success rate of getting drugs through that final approval stage, which currently lies at 8 per cent, according to the FDA.

In the past, drug screenings were able to see the interactions between the drug and the targeted protein, but they were unpredictable when showing possible interactions with other proteins. With the new supercomputer-based pipeline, drug companies will be able to see the interaction of drugs with every protein present in the body, improving the chances of getting through that final approval stage and reducing the potentially damaging effects (both financial and social) of adverse drug reactions.

“We needed all of those ingredients to be there to develop this ground-breaking technology”

Professor Jonathan Mullins, CEO of Moleculomics, says, “I don’t think anybody is doing what we are doing on a pan-genome or multi-genome basis, with the speed and power that we have here in Wales. It couldn’t have been done in the past, but now we have an alignment of genome sequences tied in with the capacity to develop algorithms and pipelines along with the massive computational power of HPC Wales. We needed all of those ingredients to be there to develop this ground-breaking technology.”

Helping the R&D process

Ultimately, the implementation of these technologies will improve time to market for companies developing novel pharmaceuticals by identifying drugs which will fail sooner in the R&D process and simultaneously prioritising those that are likely to be successful.

By working with Professor Mullins, we hope to aid his ultimate aim: to assist the development of a greater number of better and safer drugs.

About the author:

Rick Hillum is CEO of High Performance Computing (HPC) Wales. He has over 25 years of experience at CEO-level in global technology firms and has led seven internationally-acclaimed technology firms, developing the businesses from initial concepts to commercial successes. This involved raising multiple investment rounds for each of the businesses, building and leading the teams, installing business and management disciplines, developing and licensing the intellectual property and technologies and driving commercial operations. He has won a large number of prestigious awards and secured many significant commercial contracts.

Read more on the Moleculomics case study here.

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