Cloud Computing – Changing the Face of New Drug Discovery
Over the last 20 – 30 years, pharmaceutical companies have heralded new breakthroughs in the discovery of drugs, all based on modern advances in computing.
The first of these techniques was computer aided drug discovery (CADD). This relied on complex modeling techniques and high-end graphical workstations that opened up a new field called ‘rational drug design’. While this did result in some important drugs, even including early treatment for AIDS, it did not revolutionize drug research.
A few years later came a new technique called ‘high throughput screening’ (HTS). Once again medical science thought it was on the verge of a disruption in discovery techniques of new medicines but the same story repeated. There were some discoveries, but not enough to justify the huge amounts of outlay required.
Part of the problem lay in the amount of approximations researchers were forced to make. Drug discovery relied on modeling 3D molecules of candidate drugs, creating 3D models of receptor sites in the human body, and then finding possible matches. This technique was so computationally heavy that it was not possible to model tens of thousands of prospective drug molecules in a practical timeframe. As a result, researchers worked on a large degree of approximation to get reasonable performance from computer systems of that period.
These compromises and approximations greatly affected the process of discovery. What worked in a computer model often did not work in real life situations and the entire process had to be repeated. In the final analysis, this pushed up the cost of producing new drugs.
The Cloud Changes Drug Discovery
Luckily, the entire scenario has changed with the advent of cloud computing. Rather than wait for 10 CPUs to work 100 hours to throw up a possible solution, it suddenly became possible to harness 1000 CPUs and get results within an hour. With this kind of performance improvement, the need for compromise and approximation vanished. Programs could be made as realistic and accurate as possible, and yet the enormous computing power on-call ensured that answers were forthcoming in a few hours at the most.
In one well-publicized case, a large cluster was set up on a cloud computing platform, the work was done and the cluster shut down all in 20 minutes flat. The cost? Essentially loose change at $6.40! In the traditional drug discovery world, it would have taken months to procure and set up the cluster itself and the costs would have been astronomical – all to be recovered from the end user.
Taking advantage of this capability, specialist software for drug design and discovery has become available. These have a molecule database of more than 100 million compounds, each with individual physical properties, shapes, stereochemistry and chemical properties. There is no way this kind of data could have been used, had it not been for cloud computing services.
Yet another advantage of the liaison between drug discovery programs and cloud computing is that the latter has made experimentation and innovation possible. Previously, when a single simulation would run for an entire month, every step had to be a deliberate, well-thought-out affair. No inspired or ‘what if’ scenarios were possible. Today, however, with a simulation costing a few dollars and taking a few minutes, there is much greater experimentation. The results will be visible soon in the form of new drugs and more radical treatment.
Finally, cloud computing has given the researcher the magic wand he or she always wanted. Maybe it will banish deadly diseases and save impoverished people by giving them access to cheap yet powerful drugs. This is the true life-enhancing power of cloud computing. Out of the many identified benefits that cloud technology can give to the industry, it is still the high availability feature that stands out. GMO Cloud emphasizes on this as it gives an illustration of the system and how it is used.
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About the Guest Author:
Sanjay Srivastava has been active in computing infrastructure and has participated in major projects on cloud computing, networking, VoIP and in creation of applications running over distributed databases. Due to a military background, his focus has always been on stability and availability of infrastructure. Sanjay was the Director of Information Technology in a major enterprise and managed the transition from legacy software to fully networked operations using private cloud infrastructure. He now writes extensively on cloud computing and networking and is about to move to his farm in Central India where he plans to use cloud computing and modern technology to improve the lives of rural folk in India.
