Tag Archives: PageRank

Ranking atoms the Google way

According to the Feb. 13, 2012 news item on Nanowerk, professor Aurora Clark has developed a laboratory-free technique for analyzing molecules which she derived from Google’s PageRank software,

The technology that Google uses to analyze trillions of Web pages is being brought to bear on the way molecules are shaped and organized.

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.

I was particularly interested in this relationship between webpages and molecules,

Google’s PageRank software, developed by its founders at Stanford University, uses an algorithm—a set of mathematical formulas—to measure and prioritize the relevance of various Web pages to a user’s search. Clark and her colleagues realized 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,” says Clark.

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

Clark has a special interest given her specialty,

Clark, who uses Pacific Northwest National Laboratories supercomputers and a computer cluster on WSU’s Pullman campus, specializes in the remediation and separation of radioactive materials. With computational chemistry and her Google-based software, she says, she “can learn about all those really nasty things without ever touching them.”

You can find out more about moleculaRnetworks and download the software from this webpage. There’s more about Aurora Clark and her work here.