Northwestern University scientists were able to connect 250 years of organic chemical knowledge into one giant computer network-a chemical Google on steroids.
This "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.
"I realized that if we could link all the known chemical compounds and reactions between them into one giant network, we could create not only a new repository of chemical methods but an entirely new knowledge platform where each chemical reaction ever performed and each compound ever made would give rise to a collective 'chemical brain," said Bartosz A. Grzybowski, who led the work.
"The brain then could be searched and analyzed with algorithms akin to those used in Google or telecom networks," he noted.
Called Chematica, the 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.
"The way we coded our algorithms allows us to search within a fraction of a second billions of chemical syntheses leading to a desired molecule," Grzybowski said.
"This is very important since within even a few synthetic steps from a desired target the number of possible syntheses is astronomical and clearly beyond the search capabilities of any human chemist," he said.
Chematica can test and evaluate every possible synthesis that exists, not only the few a particular chemist might have an interest in. In this way, the algorithms find truly optimal ways of making desired chemicals.
The software already has been used in industrial settings, Grzybowski said, to design more economical syntheses of companies' products. Synthesis can be optimized with various constraints, such as avoiding reactions involving environmentally dangerous compounds. Using the Chematica software, such green chemistry optimizations are just one click away.
Another important area of application is the shortening of synthetic pathways into the so-called "one-pot" reactions.
The chemists have taught their network some 86,000 chemical rules that check-again, in a fraction of a second-whether a sequence of individual reactions can be combined into a one-pot procedure. Thirty predictions of one-pot syntheses were tested and fully validated. Each synthesis proceeded as predicted and had excellent yields.
The third area of application is the use of the Chematica network approach for predicting and monitoring syntheses leading to chemical weapons.
"Since we now have this unique ability to scrutinize all possible synthetic strategies, we also can identify the ones that a potential terrorist might use to make a nerve gas, an explosive or another toxic agent," Grzybowski said.
Details and demonstrations of the system are published in three back-to-back papers in the Aug. 6 issue of the journal Angewandte Chemie.