Say you don't think your Thai Curry or Texas Chili is hot enough.
So, you start with finding a structure of the capsaicin molecule binding to the "hot" receptor TRPV1
Capsaicin bound to TRPV1
AI generated affinity map over capsaicin.
The next step is to run the AI program to generate compounds sampled over millions of drug like building block combinations.
The AI program learns what fits and works toward more efficient compounds.
When the program is finished, the top compounds can be examined and compared to the known capsaisin binding.
New AI generated compound overlaid on capsaicin (small sticks)
New compound overlaid on affinity map
The new compound had stronger docking energy than capsaicin and better overlaped the affinity map. Thus, by stronger binding to TRPV1 it would send a stronger "hot" signal to the brain.
Warning: Don't try this at home. This compound is only a demonstration. The next step would be to make, test, and get FDA food additive approval, etc.
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