> every kid can draw up novel structures. Then: how do you actually fabricate these (in the case of real novel chemistry and not some building-block stuff). Noone has a clue!
Yep. I worked at a biotech startup in the early/mid 2000s.
We had a 2-pronged approach to finding small molecule drugs: 1) traditional medicinal chemistry based on simple SAR (structure-activity relationships) and 2) predictive modeling (before ML was hot).
The traditional med chemists were, in my opinion, rightfully skeptical of the suggestions coming out of the predictive modeling group ("That's a great suggestion, but can you tell me how to synthesize it?").
As one of my co-workers said to me: "The predictions made by the modeling group range from pretty bad to ... completely worthless."
It's possible that things have gotten better, though, as I haven't done that type of work since about 2008.
Yep. I worked at a biotech startup in the early/mid 2000s.
We had a 2-pronged approach to finding small molecule drugs: 1) traditional medicinal chemistry based on simple SAR (structure-activity relationships) and 2) predictive modeling (before ML was hot).
The traditional med chemists were, in my opinion, rightfully skeptical of the suggestions coming out of the predictive modeling group ("That's a great suggestion, but can you tell me how to synthesize it?").
As one of my co-workers said to me: "The predictions made by the modeling group range from pretty bad to ... completely worthless."
It's possible that things have gotten better, though, as I haven't done that type of work since about 2008.