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New Chemical Compound Database Knows All the Reactions

After 10 years of work, Northwestern University researchers have assembled a database of all known organic chemical compounds and the ways that they react together. By gathering data from researchers around the world, the Northwestern team was able to cram the collective wisdom of several centuries worth of chemists into a tool they compare to Google, but for looking at chemical reactions instead of wondering “what other show was that guy in, he looks so familiar?” The database, known as Chematica , should speed up development and testing of chemical compounds for things like food additives and pharmaceuticals.

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Along with increased speed, the project could bring a new degree of democratization to chemical development. By offering up data on long, complex, and expensive-to-test reactions, the database also lowers the cost of learning about those reactions, meaning that smaller companies on tighter budgets could have an easier time doing research that was once only in the purview of larger, more financially well-off companies or institutions.

Researchers can plug a molecule they’re in which they’re interested into the Chematica network and see all the possible reactions that could take place with it. They can also limit their searches to specific qualities they’re seeking out, looking only for chemicals that won’t be harmful to humans, or for green substances that will biodegrade easily.

But the project doesn’t only offer information — it also absorbs it, taking in new knowledge from contributors and fine-tuning the results it provides. Bartosz A. Grzybowski, who led the project and has authored several recent papers on the results, describes Chematica as a “chemical brain” — something that is always learning new tricks.

Linking knowledge networks together and opening that collection of information to researchers is becoming more and more common. The Materials Project, a collaboration between MIT and Lawrence Berkley National Lab, is taking the same route for materials science. The hope is that this shared knowledge will act as a rising tide, benefitting everyone who contributes to it and growing as those contributors learn from the opened floodgates of data they now have access to.

(via ScienceDaily)

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