The Hindu : Front Page : Challenges galore in Discovery Informatics

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Wednesday, Aug 08, 2007
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Challenges galore in Discovery Informatics

Sarah Hiddleston and Meera Srinivasan

It is like chasing rainbows, says expert

— Photo: V. Ganesan

Venkatasubramanian.

Chennai: “Working in Discovery Informatics, we are always chasing rainbows,” says Venkat Venkatasubramanian, professor, School of Chemical Engineering, Purdue University. “Once you achieve one goal you quickly move on to the next challenge.” After over two decades of extensive research, he still seems to be enjoying every bit of the chase.

Professor Venkatasubramanian, who was in Chennai recently, spoke to The Hindu about this and other areas of research.

For scientists developing new engineering materials and formulations, it is mostly “guess and test.” It takes a lot of trials, even for scientists who have 20 to 30 years of experience. “What I am trying to do is to give you a pair of glasses so you are able to see your target much better.”

Discovery Informatics, he says, is a systematic rational approach to discovering new materials and formulations. Scientists and engineers are tasked with designing a material with specific properties. The challenge is to determine what molecular combinations will give the specified properties and in what quantity. “You know the answers, but you don’t know what will get you there,” he explains.

Developing the magic mix involves proposing certain mechanisms, solving the equations behind them, making predictions and comparing them until you get the perfect result. It could take months. “There is a huge amount of information involved,” he says.

Modelling system

The professor and his team have developed a modelling system that solves information overload and enables scientists to identify causal relationships — the how and the why — in a matter of hours. All the scientist has to do is propose a hypothesis and the software does the rest of the work. Using this concept, Professor Venkatasubramanian’s team has helped design polymers for General Electric, rubber compounds for earthmoving equipment for construction giant Caterpillar and catalytic converters to cut noxious gases for U.S.-based oil and natural gas major Exxon Mobil.

Interestingly, the existing frameworks could be adapted and extended for a number of different industries and applications. “Information complexity is one of the biggest problems that all kinds of industries face,” he says. Discovering and manufacturing drugs throw up just these sorts of challenges. The amount of documented information companies submit to regulatory authorities would fill about 3 lorries with paper, he says.

At the university’s Engineering Research Centre, researchers are using the informatics modelling system to find out how drug discovery and safety trials could be made faster, safer and cheaper. Professor Venkatasubramaniam leads the manufacturing and informatics effort in Pharmaceutical Informatics. His team has also been working on what he describes as “the science of the 21st century”, namely, Complex Adaptive Systems. They can adapt around events or impediments and can change their behaviour so they can handle the shocks better. Risk assessment and management are among his research areas and he designs solutions for pharmaceutical manufacturers, chemical plants and companies with supply chains.

A classic example of a complex adaptive system is the human brain, he says. “An individual neuron is not self aware, but when you put 10 billion together in a particular manner it is suddenly alive,” he says with evident passion. Where does the notion of ego come from? Is there a billionth of an ‘I’ in one neuron and a billionth of an ‘I’ in another? Do they all add up to this one big ‘I’? Or is it like an on/off switch?” he asks. Professor Venkatasubramaniam’s latest paper fuses Darwinian evolutionary theory, normally applied to biological systems, with Boltzmann’s concept of entropy, the physics normally applied to many-bodied inanimate systems.

If last century was the century of physics and chemistry, it seems the 21st century is the century of biology and computer science — they hold the keys to unravel the conundrums of life and consciousness. The field of informatics has impressive rainbows to chase.

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