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Giantic network links all known compounds and reactions together.
Northwestern University scientists have connected 250 years of organic chemical knowledge into one giant computer network called Chematica — a chemical “Google” on steroids.
A decade in the making, the software optimizes syntheses of drug molecules and other important compounds, combines long (and expensive) syntheses of compounds into shorter and more economical routes, and identifies suspicious chemical recipes that could lead to chemical weapons.
The number of possible synthetic pathways leading to the desired target of a synthesis can be astronomical (10E19 pathways within five synthetic steps).
The Chematica network comprises some seven million chemicals connected by a similar number of reactions. A family of algorithms that searches and analyzes the network allows the chemist at his or her computer to easily tap into this vast compendium of chemical knowledge. And the system learns from experience, as more data and algorithms are added to its knowledge base.
New compounds