Computer researcher

Looks like computers are opening up even more areas of chemistry!

Earlier this year I posted about some software that can predict crystal growth conditions.

Now, there's new software coming out that can predict organic chemistry reactions.

Organic chemistry isn't my field, so unlike the crystal software I probably won't be able to justify a purchase to my boss, but I can still think that this is pretty amazing. The researchers spent a good solid ten years putting the sum total of all organic chemistry knowledge from the past 250 years into a database.

Not only can the computer search possible reaction pathways to make whatever compound you want, you can also filter those results. For example, pathways that use only non-toxic ingredients, or pathways with fewer reaction steps.

In one excellent example, the software came up with what they're calling a "one-pot" reaction for an asthma drug, which is normally produced with four separate reaction and separation steps. The suggested one-pot reaction said that they could put all the ingredients in the same flask in a specific order with specific timing—but with no separation steps, which are often complicated and expensive—and get the asthma drug they wanted—so they tried it.

It worked.

This software sounds like it can lead to the truly ideal case that chemical engineers wish for: faster, cheaper, and safer all at the same time. There are a lot of reactions that use dangerous chemicals, because we don't know of alternate reactions to produce the same thing. Sometimes, research eventually reveals an alternate; for an inorganic example, the production of sodium hydroxide used to involve mercury, which is very toxic even in very small amounts. Now, the mercury process is rarely if ever used, because better and safer processes have been found.

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