I mean, I even here now "we like to use version control because..."

It is so cool that things that people from the @blueobelisk movement have been developing, promoting, are pretty normal at an ACS meeting now! #ACSFall2023

#ACSFall2023 was a blast, and it has been great to show how multimodal
foundation models and hybrid cloud computing will support scientists in the lab of the future.

We ran 47 experiments with our fantastic visitors, resulting in 1512 model predictions and 2 retraining rounds.
A lot of thrashed cold brew coffee, but it was definitely worth it.

Kudos to the whole @ibmresearch team.

Stay tuned for exciting developments, and check out the Lab that Learns project: https://lnkd.in/enCNMYKW.

I have no idea if any of the speakers is here on #mastodon yet, but thank you, thank you! I enjoyed all the presentations I watched. And the amount of #openscience was mind blowing! preprints, CC-BY work, GitHub repositories, it was all there. Well done, #chemistry! #ACSFall2023

but I have to say, it has been a awesome again. But this years has been double awesome, my first American Cheminformatics Society meeting! #ACSFall2023

I am also a bit sad that the presentations (and I'm sure I was just like that myself) do not really indicate what they do better than people before. There is a high level of "we did it this way". Sure, but I want to hear in your talk why this is better, instead of hoping the articles tell me that. #ACSFall2023

both sessions are basically classical cheminformatics but with a lot more data. and what we saw for chemometrics too, we see that people have started thinking about ensembles and not molecules anymore. not at the model level. and like in chemometrics and in biology, we apply a difficult to grasp model to individual entities and see if it makes sense. N=1,2,3 evaluation of a N^x complex space. Latent spaces won't help. #chemistry #ACSFall2023

last #ACSFall2023 day. Going to try to follow to related sessions again, "AI in organic chemistry" (where more and more open data is becoming available) and "deep learning / chemical space", but that one seems stalled right now?

Session 2 of the first disclosures: KIN-3248

Wikidata: https://www.wikidata.org/wiki/Q121502356

PubChem CID: https://pubchem.ncbi.nlm.nih.gov/compound/162381323

#ACSFall2023

I think I got the stereo right. SMILES: CN1C=NC2=C1C(=O)N(C(C)=N2)CC1=NC(=NO1)[C@H]1C[C@@H](OC1)c1ccc(Cl)cc1

#ACSFall2023

Now GDC-6599 #ACSFall2023

Wikidata: https://www.wikidata.org/wiki/Q121505119

PubChem CID: https://pubchem.ncbi.nlm.nih.gov/compound/162358463 (with patents)

#ACSFall2023

CHK-336 SMILES: NS(=O)(=O)c1ccc(cc1F)CC1=C(CC2CC2)N(N=C1c1ccc(F)cc1)C1=NC(=CS1)C(=O)O #ACSFall2023

Next, CHK-336 #ACSFall2023

SMILES: Fc1cc(F)c(c2c1)OC(=C(C)2)[C@H](C(F)(F)F)NC(=O)NC1C=NC(=NC=1)N #ACSFall2023

first talk is about TNG462, and so far we've seen data for and structure of TNG908 #ACSFall2023

(in the other window I'm following the session on metabolites related to age... funnily, they're also talking about SAM-related biology :)

today the first session on "first disclosures" takes please. I have previously blogged about such sessions: https://chem-bla-ics.blogspot.com/2017/04/the-acs-spring-disclosures-of-2017-1.html?q=disclosure

Victoria Yan has done amazing sherlocking to predict which compounds will be disclosed, and likely already confirmed one of the four today (STC-15, KIN-3248, KT-474, RPT193): https://twitter.com/victoriacyanide/status/1691618883390890402 If you like here work, subscribe to https://t.co/kwyDqG3bi4

During the session, I will try to get them into Wikidata as soon as possible, like in past

#ACSFall2023

The American Chemical Society’s Committee on Public Relations and Communications was proud to present the 2023 Helen M. Free Award to University of #Toronto Professor Dwayne Miller, founder of #ScienceRendezvous 👉 https://www.sciencerendezvous.ca.

Photo with the CPRC Chair (big 🍷) at the #ChemLuminary Celebration at the #ACSFall2023 meeting in #SanFrancisco.

I joined the #ACSFall2023 session "New Advances in the Therapeutic Applications of Glycans' and the first talk was about how to use chemistry to improve the therapeutic properties of CART cells, and now learning from Dr. Lara K. Mahal about lectins. This paper was mentioned: https://pubs.acs.org/doi/full/10.1021/acschembio.1c00689 as well as https://doi.org/10.1016/j.ccell.2017.05.007

the next talk is by a developer of the Tangelo open source (Apache 2.0) quantum chemistry package, see https://arxiv.org/abs/2206.12424 #ACSFall2023

I hope they submitted to J.Cheminform.

(so much #openscience #chemistry this year!!!)

In the last bits of the #ACSFall2023 morning session, I jumped to the quantum computing session. Listening to a talk from the Intel team, and reading up on HamLib right now https://arxiv.org/abs/2306.13126