DO YOU speak chemistry? Analysing molecular structures as if they were sentences has revealed hidden "words" that are key to their make-up. The approach suggests that algorithms like the ones Google uses in search engines might reveal ways to mix up molecules or invent drugs. Linguists can analyse text by ranking words according to how often they appear. This "bag-of-words" approach can help to distinguish different kinds of texts. For example, the word rankings for spam emails are different to those of genuine messages, which helps algorithms filter out spam. Bartosz Grzybowski of Northwestern University in Evanston, Illinois, and his colleagues wondered if a similar approach could find the most important parts of a molecule. "Chemistry is about recognising certain patterns of atoms," he says. "In linguistics we also recognise patterns: those are words." The team took thousands of molecules, each representing a sentence, and applied a bag-of-words algorithm. By comparing pairs of molecules, they noted arrangements of atoms that appear in both, like a ring of carbons or a particular group that connects to oxygen and hydrogen, and ranked the frequency of these common fragments. The researchers had expected the "words" to correspond to functional groups clusters of atoms … Continue reading
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