Scientists create chemical ‘brain’

Scientists create chemical ‘brain’

4:38 AM, 3rd September 2012
Scientists create chemical ‘brain’
Bartosz A Grzybowski, Professor, Northwestern University.

EVANSTON, US: Northwestern University scientists have connected 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 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.’ The brain then could be searched and analyzed with algorithms akin to those used in Google or telecom networks,” said Bartosz A Grzybowski, Professor, Northwestern University.

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. 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,” said Grzybowski.

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 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. One of the holy grails of organic chemistry has been to design methods in which all the starting materials could be combined at the very beginning and then the process would proceed in one pot - much like cooking a stew - all the way to the final product.

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. In one striking example, Grzybowski and his team synthesized an anti-asthma drug using the one-pot method. The drug typically would take four consecutive synthesis and purification steps.

The third area of application is the use of the Chematica network approach for predicting and monitoring syntheses leading to chemical weapons. Chematica now is being commercialized.

© Northwestern University News

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