Google software could aid drug design

Chemists have tapped core Google ($GOOG) software for measuring the importance of web pages to study the shape and organization of molecules. The researchers' adapted version of Google's PageRank algorithms have enabled them to computerize experiments that might otherwise be conducted in physical labs.

The group's software marks an interesting convergence of molecular chemistry and search engine tech, one that might not have been considered back when Google founders Sergey Brin and Larry Page developed the algorithm during their Stanford University days. Yet the Google algorithm can analyze trillions of web links and rate their importance based on certain variables, offering capabilities that Washington State University chemistry professor Aurora Clark and her colleagues found useful in studying the interactions involving millions of molecules.

Researchers have initially used the adapted version of Google's software known as "moleculaRnetworks" to study hydrogen bonds in water, a ubiquitous molecule in biological processes, but Clark says the software could eventually be used to design drugs and study protein folding in diseases, according to her group's press release. Those future applications of the technology could be of interest to drug researchers that are increasingly relying on software to discover compounds.

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

- here's the release
- check out the article in Gizmag

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