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Google PageRank used in chemistry research

Posted: 17 Feb 2012     Print Version  Bookmark and Share

Keywords:PageRank  algorithm  chemistry research 

A Washington State University professor is using Google's PageRank technology to determine molecules. Google's PageRank software uses an algorithm—a set of mathematical formulas—to measure and prioritise the relevance of various Web pages to a user's search.

Aurora Clark, an associate professor of chemistry at Washington State University, has adapted Google's PageRank software to create moleculaRnetworks, which scientists can use to determine molecular shapes and chemical reactions without the expense, logistics and occasional danger of lab experiments.

Scientists realised that the interactions between molecules are a lot like links between Web pages. Some links between some molecules will be stronger and more likely than others. "So the same algorithm that is used to understand how Web pages are connected can be used to understand how molecules interact," said Clark.

"What's most cool about this work is we can take technology from a totally separate realm of science, computer science, and apply it to understanding our natural world," said Clark.

The PageRank algorithm is particularly efficient because it can look at a massive amount of the Web at once. Similarly, it can quickly characterise the interactions of millions of molecules and help researchers predict how various chemicals will react with one another.

"Ultimately, researchers can use the software to design drugs, investigate the roles of misfolded proteins in disease and analyse radioactive pollutants."

"Computational chemistry is becoming the third leg in the stool of chemistry," the other two being experimental and analytical chemistry, says Clark. "You can call it the ultimate green chemistry. We don't produce any waste. No one gets exposed to anything harmful."

With computational chemistry and Google-based software, Clark said, "I can learn about all those really nasty things without ever touching them."

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