That's exactly what was created by a team led by Bartosz Grzybowski. The software package they created is called Chematica, and it puts over 250 years worth of chemical knowledge into a software package that has all the details of over 17 million different substances, and has over 86,000 rules that apply to chemistry. In addition, all of this is linked by a knowledge-base of how to get from one reaction to another in the most efficient, economical, and environmentally friendly way.
At first this might seem like nothing more than a big database. But it's far more than that. It's a knowledge base. When you put all the chemicals, reactions, and rules on how those reactions work, combined with the knowledge of how they all interact with each other, into a package, it allows you to not only do things faster and more efficiently, but it also allows you to do things that were once impossible.
For example, in any chemical process, there are usually multiple chemicals involved. And, 80% of the cost is to refine and purify those chemicals in a multi-step process so you can get what you want. During the purification process, you produce a lot of chemical waste--much of which is hazardous.
The goal for any chemist is to find a "one-pot process," meaning there are no intermediary steps. So instead of having 5, 10, or 15 steps to get to the end result, you have just one step. This not only eliminates the need for other chemicals, but it also eliminates the need to deal with all the waste produced in the refining process.
Chematica was able to flag over 1 million previously unknown one-pot reactions. That's a lot. And that's just in the beginning of starting to use this software. It also allows you to explore multiple pathways to accomplish a goal--pathways that require fewer steps--and it reveals those steps in an unintuitive way (meaning in a way that a human chemist would not have figured out).
One of Chematica's first clients, a chemical company that produces 51 products, tried the software. With it, they were able to re-refine how they process, which resulted in them lowering their production costs by 45%. That's a significant number. In addition, they were able to optimize the process to use less environmentally-harmful substances and processes, which means they now produce less waste.
The software is new and is currently being applied in the chemical industry for the production of industrial chemicals. However, the same software could easily be applied in the pharmaceutical industry for creating new drugs, which is an expensive process. It also could be applied in the energy sector for creating better and more environmentally-friendly fuels, even from petrochemicals. And it could be applied in the plastics industry for creating less-harmful plastics with fewer steps and lower costs. The list goes on.
The biggest problem to overcome is that the chemical industry will probably be slow to respond to this breakthrough because they've already invested heavily in their current plants. For example, one plant that was built recently cost $30 million. By using this software, you may realize you don't need all of that $30 million plant.
Is there a dark side to this software? Of course. There's a plus and a minus to everything. For example, to make sarin gas, which could be used to do bad things, you need approximately 17 different chemical processes to get to the end product. But, if you use this software, you may find that you only really need 3 chemicals--all of which you could buy at your local discount store. That is not good.
In other words, you could do great things with this software--save a lot of money, save a lot of time, decrease production costs, and reduce waste--but you could also produce very fast and inexpensive pathways to do bad things.
So let's remember that technology is neither good nor evil; it's how we, as humans, use the technology that matters. Let's make sure we embrace new technology such as Chematica to create more environmentally-friendly chemical plants and fuels, and faster ways to create drugs, solve problems, and cure diseases.
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