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Poutnik
Poutnik
09:09
Artificial Intelligence in Chemistry - the followup chat with Martin
https://chemistry.stackexchange.com/q/175968/35806

Hi, Martin.

Disclaimer: I have never worked on the field of quantum chemistry nor AI application in chemistry.

I have listened few popular science interview with late former head of Czech Academy of Science prof. Rudolf Zahradník, who spent decades with computation and quantum chemistry. He spoke about QCH being already applied in pre-synthesis computational screening of drugs. Not sire if it was him, or some foreign colleague in the field talking I guess in highly rega…
Sorry for few typos.
The info about Pavel Hobza was from the interview with him in the popsci CZ radio magazine Meteor, otherwise I would not know about it.
 
10 hours later…
Martin - マーチン
Martin - マーチン
19:17
@Poutnik hi, thank you for the info. Back when I was a student (some centuries ago :p) there was a professor in pharmacology who employed QC models for drug screening. Back in the day it was a tedious mostly manual process. But it lead to a couple of good investigations to try. The key was to know about the binding pocket of an enzyme and to model a molecule into it. Only fitting the whole thing. I didn't follow that though.
The last thing I was interested in was to use machine learning algorithms for retro synthesis. It seemed to make a lot of progress at the time, but since the data was limited to only a few decades that were digitised it usually fell short in comparison with a knowledgeable human.
I'm really curious what AI can do in those regards. In my opinion, it would actually be the first sensible use of it (in science). I appreciate the LLM for their translation capabilities.
I've recently taking an online course about such LLM and I have to be honest, it didn't convince me one iota. I think it's a waste of everyone's time and energy currently.
And chatgpt is amongst the worst offenders, that thing should be burned with fire!
Poutnik
Poutnik
19:39
@Martin-マーチン Well, ChatGPT is great to fix my frequest typos and grammar flaw, before posting aquestion or answer to SE. :-P
 
3 hours later…
Mithoron
Mithoron
23:02
@Martin-マーチン You heard about AlphaFold?
@Poutnik Better to use dedicated programs for that, I think.
And if there's nothing to fix it's harder to get a reason to edit and bump the post ;)

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