> 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?").
Start by plugging it into askcos.mit.edu/retro/ then, do your job?
> As one of my co-workers said to me: "The predictions made by the modeling group range from pretty bad to ... completely worthless."
Workers feeling threatened by technology think the technology is bad or worthless, news at 11.
Chemical synthesis is much more than just retrosynthesis. Even if it was, you can not just plug in the novel previously unsynthesized molecule and expect any reasonable results. Furthermore, the tool is based on Reaxys which in turn uses already established reaction routes and conditions from literature and patents. Good luck optimizing yields for something you don't know even how to synthesize, let alone what conditions to use.
> Chemical synthesis is much more than just retrosynthesis.
Of course, but we are talking about chemical discovery - after which you want to test if the compound theoretical capabilities work on cells. Yields are not yet a concern!
> expect any reasonable results
No it won't do all the work, but it will direction, and suggestion for which pathways could be used.
> Workers feeling threatened by technology think the technology is bad or worthless, news at 11.
I appreciate the sentiment and I think it's understandable to think that. In this particular case, however, my co-worker was one of the smartest / most talented people I've worked with. I can assure you that he did not feel threatened in any way. His comment was sardonic, but not borne of insecurity.
To be fair, the members of the modeling group were also quite talented. They were largely derived from one of the more famous physical/chemical modeling groups at one of the HYPS schools. But even they acknowledged that on a good day, the best they could do was offer suggestions / ideas to the medicinal chemists.
In fact, one of the members of the modeling group said this to me once (paraphrasing): The medicinal chemists are the high-priests of drug discovery. We can help, but they run the show.
As mentioned by someone who responded to my original comment, the usefulness of ML/modeling has likely gotten much better over the past 10 - 15 years.
Start by plugging it into askcos.mit.edu/retro/ then, do your job?
> As one of my co-workers said to me: "The predictions made by the modeling group range from pretty bad to ... completely worthless."
Workers feeling threatened by technology think the technology is bad or worthless, news at 11.