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Print 2 comment(s) - last by Orac4prez.. on Aug 24 at 6:53 PM

  (Source: rsc.org)
It uses algorithms and organic chemical information to search and analyze chemicals and reactions

Researchers have created a new network that holds 250 years worth of organic chemical information for the purpose of reference and many real world applications.

The network is called Chematica, and it acts like a massive search engine, but just for organic chemicals. It holds seven million chemicals and their reactions in one network, where chemists are able to use its algorithms to search and analyze these chemicals and reactions.

"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, study leader from Northwestern University. "The brain then could be searched and analyzed with algorithms akin to those used in Google or telecom networks."

The Chematica software can increase the efficiency of syntheses of drug molecules and other compounds, as well as shorten long syntheses of compounds and determine if a chemical mixture is dangerous.

Chematica has been used in industrial situations, for instance, to create more "economical" syntheses of a businesses' products. It can provide information on a more green way of chemistry in order to avoid compounds and mixtures that are harmful to the environment.

Also, Chematica can also shorten synthetic pathways. This is important because organic chemists always hope to mix all starting materials into "one pot" like a stew from beginning to end when creating a product because it is less expensive than many longer reactions. The network uses 86,000 rules for checking whether a sequence can be shortened into one pot.

In addition, Chematica can determine whether a mixture of chemicals could produce something dangerous, like 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," said Grzybowski.

Chematica has the ability to keep adding new chemical information into the network, and it is now being commercialized.

Source: Eurekalert


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Patented processes?
By bupkus on 8/24/2012 1:50:14 PM , Rating: 2
I don't see how patented proprietary chemicals and chemical reactions can find their way into this database without finding resistance from owning interests nor allowing corporations to use this service without enforcing an "open source" obligation to publish knowledge built upon this information.




RE: Patented processes?
By Orac4prez on 8/24/2012 6:53:37 PM , Rating: 2
The chemicals per se are not patented - the uses are. If you read the claims on a patent, they may claim whole families of compounds for a specific use and that limits anyone legally selling the chemicals for the same purpose. You can make anything! There a multiple patents for uses of compounds, with the legal rights being for the inventor to exploit the material for a specific purpose, listed in the claims (which usually has to be non-obvious).

A smart chemist would do a retrosynthetic analysis of the compound(s) he wants to make and investigate the most efficient process. I've made several thousand compounds - but I still use CAS (chemical abstract service/includes patents) online has over 20 million known different chemicals and details are listed there. I dont need to reinvent the wheel. Patents are already searchable and available Indeed, chemists have looked for holes in patents to make a new competing product. I have a colleague who made millions doing just that. Anyone can already buy patents and articles. This service appears to makes aspects of the process just that bit simpler. It doesnt give you the experience or expertise to do the job.

If I used "Reppe" chemistry, I couldn't just follow a recipe - on an industrial scale pressure and traces of metal contaminants in pipes can lead to explosions. But, if companies expect this to replace experience and proper training then expect dead bodies. Not every detail or optimisation is in a patent and people have been known to patent a process which doesn't work, just to throw the competition in the wrong direction.

As it is I can easly find patents to make decoy flare for missiles, software to design and model missiles, how to make the rocket fuel, nozzle geometry, explosive payloads, etc, so why hinder chemical knowledge (many online in the US). It is a useful tool to streamline research in academia and for industry. During my Ph.D., I made mustard gas (a synthetic intermediate) and sarin (sub milligram scale). They are simple to make - but if you dont take precautions to control everything in a proper lab, you could seriously endanger life and limb.

Lets face it, the tools for a terrorist are already out there. If I was in a hated western country, I could use a gps device as a trigger for a bomb. I am sure terrorists out there have already figured that out! Just about any idiot can adapt even a simple gps logger so that when the person drives to a specific place the bomb goes off (eg cross an intersection, enter a military site, power utilities substation, you name it) Perhaps you should ban gps devices??


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