Vinay Nair

Nessa Carson: Conference Database A researcher-endorsed database of global conferences relevant to all chemists, with particular focus on the UK and Europe.

It's new annual conference budget time! I've updated the public, filterable Chemistry Conference Database with hundreds of new conferences.

There are currently 564 conferences in the list.
supersciencegrl.co.uk/conferences #chemsky #chemchat

I'm really excited to break up the holiday relaxation time with a new preprint that benchmarks AlphaFold3 (AF3)/“co-folding” methods with 2 new stringent performance tests.

Thread below - but first some links:
A longer take:
fraserlab.com/2025/12/29/k...

Preprint:
www.biorxiv.org/content/10.6...

Ohmagosh! Yes, I have had this question for so long. Have seen manhole covers in Houston saying 'Made in India'.

Letting Go of Pains and Other Dogmas Drug discovery and development is cluttered with guidelines and dogmas masquerading as shortcuts to success. Yet, these often stifle creativity, hindering real breakthroughs. It is time to challenge ....

Chai (2025) Letting Go of Pains and Other Dogmas | ChemMedChem e202500199 #PAINS #MedChem #cheminformatics #FreeAccess #chemsky 🧪
doi.org/10.1002/cmdc...

Stared at the word "Strengths" for too long and now I think the word feels all weird.

Preach!

White Audi with a number plate that reads "Eat Fibr"

Now that is some serious commitment to a cause... #EatFibr

I'm working on the same problem right now and this is so helpful. Thanks a lot!

Hahahaha. I am my crystallographer's supplier.

Was having a conversation with my manager about playing whack-a-mole with TKIs and cancer. Went complete smooth-brain and pronounced whack-a-mole like guacamole.

Guess, I'll have to relocate now.

Professional wrestler

Got excited for a second thinking I found a bug in #RDKit and that I could flag an issue on the repo.

Had a property with a value "10E-007" and mol.GetPropsAsDict() was converting it into a float '1e-06'. The wonderful folks have a flag autoConvertStrings that takes care of it.

#CompChemSky

Those prices

If you're not already, follow @floatingworlds.bsky.social . They've gorgeous Japanese art that you'll like.

There is a non-zero probability that someday someone is going to put a gun to my head and ask me to use the lookup function in #Excel without referring to the documentation and I am one hundred percent certain that I am going to get shot.

AI-accelerated Nazca survey nearly doubles the number of known figurative geoglyphs and sheds light on their purpose | PNAS It took nearly a century to discover a total of 430 figurative Nazca geoglyphs, which offer significant insights into the ancient cultures at the N...

What an absolutely lovely paper to read. And great use of AI with excellent decision making in the AI implementation and manual validation of the results.

:chef's-kiss:

AlphaFold is running out of data — so drug firms are building their own version Nature - Thousands of 3D protein structures locked up in big-pharma vaults will be used to create a new AI tool that won’t be open to academics.

Thousands of 3D protein structures locked up in big-pharma vaults will be used to create a new AI tool that won’t be open to academics.
www.nature.com/artic...

As someone in #CompChem, I concur. CSV is the 🐐

Would buy the mug in a heartbeat if I could.

A two-in-one expression construct for biophysical and structural studies of the human pregnane X receptor ligand-binding domain, a pharmaceutical and environmental target A versatile construct was designed to improve the purification yield and facilitate structural studies of the ligand-binding domain of the pregnane X receptor.

New paper from our lab
A two-in-one expression construct for biophysical and structural studies of the human pregnane X receptor ligand-binding domain, a pharmaceutical and environmental target doi.org/10.1107/S205...

Would be interesting to see the correlation between this score and QED. There is a good overlap between their most important features and the features used in QED.

Ice Station by Matthew Reilly

I saw Vinay and my imposter complex fully kicked in and my first thought was 'Well, it was only a matter of time before they caught up to me. It was good while it lasted'.

And then I saw the Prasad. Thanks for the minor heart attack @upulie.bsky.social

Hi! We have posted videos for many lectures from the 2025 VWSCC. ORCA workshop vids are here & talks by A. Jain, J. Simons, F. Baletto, T. Carrington, N. Hoffman, S. Lehtola, F. Shakib, G. Miscione, C. Matta, V. Erastova. Enjoy! #chemsky #compuchemsky @vwscc.bsky.social zenodo.org/communities/...

I kept chewing on this quote.

Most agree that a combined human/AI approach provides the most upside. I definitely prefer the use of "machine-in-the-loop" to describe it.

But, over time, will we be able to distinguish the work each does in a given project? How much does that matter?

(6/6) 🧪

born too late to get a two Western blot Nature paper, born too early to be a science TikTokker, born just in time to start a postdoc during a global pandemic and look for faculty positions during a historic hiring freeze

Skeetorial

Duckduckgo bringing in AI felt really jarring for some reason

Hi network, I am looking for senior positions in computational and medicinal chemistry. If you need someone with a strong background in med chem who has contributed to multiple leads and clinical candidates and has hired and managed teams and built computational platforms, please reach out. Thanks!

#CompChemSky