Synthetic route compiler?

[LikeADaVinci]

Hi bluelighters,

is there any known website / database / program that you know of which delivers up a synthesis for a final finished molecule you input?

Thanks

LikeADaVinci

 

[AlsoTapered]

Not that I know of. Retrosynthetic strategy is a KEY part of medicinal chemistry.

Reaxys is the go to database for organic synthesis. If you are making something novel, NOBODY has a route although one can generally work out a facile route if one is aware of all the name-reactions. I don't remember the details of each one, but I remember enough to know a name-reaction exists.

Things like PubChem are helpful but it's up to you to find the paper(s) and/or paper(s) and to find the appropriate section.

 

[LikeADaVinci]

Thanks!

 

[Skorpio]

There are programs that do retro synthesis using large language models, but they aren't perfect (often the literature they are trained on isn't immaculate) and they at this point are pretty specialized, really as bespoke programs driven by a single research group.


Here is a group from Carnagie Mellon which has made a device that kind of does what you say, but it is limited by using reactions that already exist (and that have enough documentation sources that gaps can be filled in).

Autonomous chemical research with large language models - Nature

Coscientist is an artificial intelligence system driven by GPT-4 that autonomously designs, plans and performs experiments by incorporating large language models empowered by tools such as internet and documentation search, code execution and experimental automation.

www.nature.com