Forums  > Off-Topic  > AI to find new drugs  
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Total Posts: 373
Joined: Mar 2018
Posted: 2020-04-01 08:50
Does anyone know where I can read more about using AI to scan for new drugs?

(Real science not popular science)


Total Posts: 253
Joined: Dec 2010
Posted: 2020-04-02 02:41
Do you mean chemometrics?


Total Posts: 18
Joined: Aug 2009
Posted: 2020-04-02 03:16
There are so many journals and start-ups. Check out, these folks are legit.


Total Posts: 373
Joined: Mar 2018
Posted: 2020-04-02 13:57
thanks guys, thats a good start


Total Posts: 4
Joined: Oct 2013
Posted: 2020-04-03 18:11


Total Posts: 1257
Joined: Jun 2007
Posted: 2020-04-03 18:58
More bio and medical research in general, but maybe something for you..the guys and girls at google:).

Ich kam hierher und sah dich und deine Leute lächeln, und sagte mir: Maggette, scheiss auf den small talk, lass lieber deine Fäuste sprechen...


Total Posts: 413
Joined: Nov 2006
Posted: 2020-04-03 20:07
IBM RXN: "the first, free AI web service for predicting chemical reactions."

Seems to be the result of a research project that produced papers like this.


Total Posts: 373
Joined: Mar 2018
Posted: 2020-04-13 20:33
@mtsm I tried chemometrics textbooks on Amazon and they were indistinguishable from statistics textbooks


Total Posts: 253
Joined: Dec 2010
Posted: 2020-04-14 01:44
I wasn't suggesting you look at textbooks on amazon. I was asking you if by the wording of your question about "using AI to scan for new drugs" you meant chemometrics.

Not too surprised about your findings, although at some level I would expect that would find some domain knowledge weaved into the statistics.


Total Posts: 9
Joined: Jul 2020
Posted: 2020-07-20 22:10
This is in excellent paper:

A key concept to grasp when evaluating this stuff is understanding how severely vast chemical space is. Sampling a small corner of it and then using that as a training set will not get you a model that generalizes well unfortunately.
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