Presensation of our work

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damotbe
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Message 1717 - Posted: 31 Mar 2022, 9:14:23 UTC

Hello everybody.

In the context of the Molecular Modeling and Drug Discovery (M2D2) talks, organized by the Valence Discovery lab, Thomas Cauchy made a presentation of our work. This video is intended for researchers but Thomas makes, as always, an important effort to popularize the subject. I hope you will enjoy it !

https://www.youtube.com/watch?v=DLaJ529c1ag

Cheers,
Benoit
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Message 1748 - Posted: 14 May 2022, 21:02:43 UTC - in response to Message 1717.  

Thanks for the tip! Watching it now. Makes my computes more meaningful to me and makes me care more for this project.
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Jim1348

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Message 1749 - Posted: 15 May 2022, 12:19:39 UTC - in response to Message 1748.  

Yes, for me too. While the details of the quantum chemistry and AI are beyond me, it gives me a much better understanding of the type of molecules you are working on and how they are derived. And it gives a good explanation of how our contributions fit into the overall project.

I think it is a nice blend of basic scientific development and practical applications. Thanks.
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Peter Hucker of the Scottish B...

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Message 1755 - Posted: 14 Jun 2022, 20:14:12 UTC - in response to Message 1717.  

Extremely useful work going on here. I think I'll up my computing power to this project.
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Aurum
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Message 1757 - Posted: 26 Jun 2022, 6:49:32 UTC
Last modified: 26 Jun 2022, 6:54:25 UTC

I really enjoyed this presentation and now understand much better what their research is and the contribution we make to their work. This will also show how this de novo discovery is very different than any other BOINC project I know of.
He said they do not look for drug-like molecules at 2:20: https://youtu.be/DLaJ529c1ag?t=138

At 7:07 the chart says "de novo generation is not screening" I did not hear him explain the difference, maybe later. I think he means many of the molecules they come up with cannot be synthesized and are unstable (2/3s) and unusable. By the end I understand that they are discovering new molecules and not just screening libraries, e.g. in docking studies. https://youtu.be/DLaJ529c1ag?t=429

"...looking for few good examples that maybe have a ??? (sounds like shina) that is very very local." I think that missing word "shina" would be important to know. Anyone know what it is? CC said shyness. https://youtu.be/DLaJ529c1ag?t=497

Introduces BOINC collaboration: https://youtu.be/DLaJ529c1ag?t=2096
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