F.P. Morgan
cheminformatics @ všcht prague
https://molecular.beauty
github.com/dehaenw
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- 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...
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- out now in JCIM pubs.acs.org/doi/10.1021/...
- glad to be on the CACHE #2 preprint chemrxiv.org/engage/chemr...
- 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...
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- 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)
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