[fullspectrumdev]

Going from a target molecule to prospective synthetic pathways is often done by a process known as retro synthetic analysis.

Even a novel molecule spewed out by a computational model is going to be able to be broken down into chunks that look like other molecules, with plausible ways to stick em together or rearrange them.

So you use knowledge of existing molecules, reactions, etc to figure out a bunch of plausible pathways.

This can be done with a bunch of grad students, or, with the use of modern computer models - pretty much all of which are proprietary.

I’ve often compared the process to software reverse engineering, and I’m hopeful that maybe soon there will be open source AI/ML models enabling automated retro synthesis and constraint solving