The "Google" Collection of Chemical Reactions
Northwestern University scientists have connected 250 years of organic chemical knowledge into one giant computer network -- a chemical Google on steroids. (Called Chematica, t)his “immortal chemist” will never retire and take away its knowledge but instead will continue to learn, grow and share.
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 Chematica network is unique in that it connects approximately 7 million chemicals with a like number of chemical reactions. Essentially, they have linked all known chemical compounds with the reactions between them. It is a monumental repository of chemical reactions/methods.
Another added value of the project is the development and use of algorithms to search and analyze the data. This is a very useful capability for the research community.
Details of the system are published in the August 6 issue of Angewandte Chemie.
Chematica is being commercialized, which speaks to the relative maturity of the research and their trust in its capability.
While they are not characterizing Chematica as a model or a simulation, the ability to reference this data may one day be useful to modelers seeking to accurately represent physiological reactions within the human body. Once again, it's all about the data.