This is a very interesting topic for me since I’m a chemical engineer.

The ideal AI would be able to

1. Completely simulate all chemical interactions/reactions
2. Completely simulate all biochemical processes
3. Derive new chemicals and simulate their introduction into the system to address a particular problem

Something like this would be a complete game changer.

In truth the way we discover and synthesis drugs or really any other chemical is rather primitive. Except for simple simulations, we’re still mostly using theories and methods developed a century ago. Basically all drugs are actually based off some sort of chemical that exists in nature, not because it’s the best drugs or chemical to use but because it’s much more practical to use with our current methods. Drugs are really never designed from the ground up because it would be way to impractical to produce, so usually a naturally occurring chemical is used as a foundation and then modified in several steps to get a desired structure. These steps are known organic chemistry mechanisms that cause a specific reaction to happen and are VERY conditional and if any sort of complexity is introduced then some completely different reaction will happen (so if the mechanism of action is nucleophilic substitution and something other than just carbon and hydrogen atoms and a single electrophile is present or the pH is slightly different from your desired range then a completely different reaction might happen). There’s also the issue that these reactions have a specific yield equilibrium cap or known side reactions. So in short with AI we could overcome these limitation by having better designed synthesis techniques, better ability to determine effective drugs, find new ones that are close to impossible to synthesis today, and simulate the entire process instead of the crude testing techniques today (animal testing, human trials, etc...)