new preprint, enjoy filtering and generating molecules! chemrxiv.org/doi/full/10....

sad to see the low success rates of MSCA this year, with many excellently rated projects not meeting the unusually high funding threshold. wonder if the big increase in applications is due to the decline of american science funding and prestige

literally no one asked, but I started a newsletter. it’s called "This Week In Cheminformatics" (very original, I know). First issue is out now. have a read and a very happy new year ! thisweekincheminformatics.substack.com/p/one #cheminformatics

using 1999bit fingerprints so fits in the <2000 ft tabpfn limit. feels dirty

need this custom hat i found on the Ken Houk group website #chemsky

CADD milestone for me: glad to have our first compounds in the PDB (virtual screened by our team during CACHE#3) : 7HQH, 7HQM, 7HQL, 7HQE, 7HPL, 7HPS, 7HQ5, 7HQO, 7HQP, 7HPY, 7HPX, 7HQ8

sometimes, you simply require thousands of unique SMILES for the same molecule (e.g. teaching a language model to pretend it's a graph based model instead). A prototype of the trivial "solution" to this problem using disconnected atoms dialect of SMILES is here now: github.com/dehaenw/ultr...

Today's #RDKit blog post is a heartfelt plea for clearer communication. greglandrum.github.io/rdkit-blog/p...

out now in JCIM pubs.acs.org/doi/10.1021/...

A rare pic of Taffee Tanimoto (of Tanimoto similarity fame) in front of the classroom ca 1966. Source: web.archive.org/web/20040906...

One for the #Alphafoldogy lovers: Reproducible severe ligand hallucination that commonly occurs in AF3-likes: cyclohexane to benzene Boltz (1.0.0) input >A|smiles C1CCCCC1CCN(C1CCCCC1)CC1CCCCC1 output in the pic below

just sneakily registered for the #ICCS2025 , looking forward to impressing everyone except dutch people by impeccably pronouncing noordwijkerhout in verkavelingsvlaams

RDKit UGM 2025 in Prague (at VŠCHT) !

Baseline approaches in the @polarishub.io x ASAP discovery x OpenADMET challenge (in advance of next week's leaderboard...) molecular.beauty/blog/2025/03...

glad to be on the CACHE #2 preprint chemrxiv.org/engage/chemr...

Chemical space(s) molecular.beauty/blog/2025/03...

The "FedEx arrow" of cheminformatics is the arrow in the letter D in the RDKit logo...

Tomorrow starts the 8th Advanced in Silico Drug Design Workshop #8ADD www.kfc.upol.cz/8add organized by Pavel Polishchuk from IMTM LF UP, me from @fchupol.bsky.social, our colleagues, and students and supported by @elixircz.bsky.social .

is there currently an active leaderboard (guacamol style) for molecular generators?

ironic that the thing that might save us from from the mirror germ apocalypse is gonna be an L-ala-L-ala mimic beta lactam

RIP to a giant chem-bla-ics.linkedchemistry.info/2024/12/08/r...

we (#1715) placed 5th in the #CACHE3 challenge! (a lot of hits, but penalized due to novelty) As a cheminformatician, I love to see successful near neighbor behavior. Congrats to all involved and congrats to the 7-deazapurine and pyrimido[4,5b]indole scaffold. cache-challenge.org/results-cach...

saw a cool tanimoto synonym in a prez today called IOU (intersection over union)

The world's simplest ECFP implementation: github.com/dehaenw/worl... #chemsky #cheminformatics

Save the date: I'm happy to announce that the 2025 RDKit UGM will take place in Prague, Czechia from 10-12 September. The organizers are Martin Šícho and Daniel Svozil from the University of Chemistry and Technology in Prague. Registration details will follow early next year.

great to join this #atom centered local neighborhood. #chemsky #MyFirstSkeet