Count F.P. Morgan

Count F.P. Morgan

@ecfp.bsky.social

cheminformatics @ všcht prague https://molecular.beauty github.com/dehaenw

193 followers690 following52 posts

Count F.P. Morgan
@ecfp.bsky.social

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

chemrxiv.orgLACAN: Leveraging adjacent co-occurrence of atomic neighborhoods for molecular scoring and generation Authors | ChemRxivLACAN (Leveraging Adjacent Co-occurrence of Atomic Neighborhoods) is a bond-level statistical scoring function and filter based on adjacent atomic environment co-occurrence. When integrated into evolutionary search it enables chemically constrained ...
Count F.P. Morgan
@ecfp.bsky.social

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

Count F.P. Morgan
@ecfp.bsky.social

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

Count F.P. Morgan
@ecfp.bsky.social

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...

github.comGitHub - dehaenw/ultra_enumerate: enumerate a large amount of rdkit valid SMILES.enumerate a large amount of rdkit valid SMILES. Contribute to dehaenw/ultra_enumerate development by creating an account on GitHub.
Count F.P. Morgan
@ecfp.bsky.social

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

pubs.acs.orgCACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13AbstractA critical assessment of computational hit-finding experiments (CACHE) challenge was conducted to predict ligands for the SARS-CoV-2 Nsp13 helicase RNA binding site, a highly conserved COVID-1...
Count F.P. Morgan@ecfp.bsky.social

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

chemrxiv.orgCACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13A critical assessment of computational hit finding experiments (CACHE) challenge was conducted to predict ligands for the SARS-CoV-2 Nsp13 helicase RNA binding site, a highly conserved COVID-19 target...
Count F.P. Morgan
@ecfp.bsky.social

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

Count F.P. Morgan
@ecfp.bsky.social

RDKit UGM 2025 in Prague (at VŠCHT) !

Greg Landrum@greglandrum.bsky.social

Pre-registration for the 2025 #RDKit UGM, to be held from 10-12 September in Prague, is now open! The link is below. Note that registration is a two-step process this year; there's more information in the form itself. forms.gle/pu7ELeUwARFQ...

forms.gleRDKit UGM 2025 Pre-Registration FormThank you for your interest in attending the RDKit UGM in Prague, which is taking place 10-12 September 2025. Due to more limited capacity this year and some organizational problems experienced last y...

Count F.P. Morgan reposted

Greg Landrum
@greglandrum.bsky.social

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.

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