CACHE4 results are out! All previously known CBLCB ligands shared the same scaffold. Congrats to Keunwan Park who successfully designed a chemically novel series, to the experimental team at @thesgc.bsky.social and thanks to @conscience-network.bsky.social for greasing the wheels! bit.ly/4mYNe3r
CACHE 7 is launched with support from the @gatesfoundation.bsky.social and unpublished data from Damian Young at @bcmhouston.bsky.social, Tim Willson @thesgc.bsky.social and Neelagandan Kamaria InSTEM. Design selective PGK2 inhibitors. We'll test them experimentally.
bit.ly/4lnVYOs
Matthieu Schapira
AbstractA 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...
New @chemrxiv.bsky.social preprint!
RoboChem-Flex is a powerful, low-cost (<5k EUR), modular self-driving lab for chemical synthesis
We showcase 6 studies (photochemistry, biocatalysis, cross coupling, ee ...), all optimized with different configurations & ML
🔗 chemrxiv.org/engage/chemr...
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🚀 Announcing the 2025 Protein Engineering Tournament.
This year’s challenge: design PETase enzymes, which degrade the type of plastic in bottles. Can AI-guided protein design help solve the climate crisis? Let’s find out! ⬇️
#AIforBiology #ClimateTech #ProteinEngineering #OpenScience
Matthieu Schapira
🚀 After two+ years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT ⚛️🔥🧪🧬
Matthieu Schapira
New Practical Cheminformatics Post
patwalters.github.io/Three-Papers...
The CACHE #2 preprint is now online: bit.ly/3DyCmHN Active learning and fragment growing delivered confirmed hits. A citizen scientist using the Fold-it gaming interface designed the top compound! Kudos to Sasha and Madhushika @thesgc.bsky.social at the bench. @conscience-network.bsky.social
Closing the loop on #GenAI for #GPCR #SBDD
www.nature.com/articles/s41...
tinyurl.com/yeyhfr7j
What if, instead of trying to predict properties of every molecule, we focus on simply ranking them? After all, when running Bayesian optimization (BO) for drug/materials discovery, what matters is picking the best candidates first.
Paper: doi.org/10.1063/5.02...
Code: github.com/gkwt/rbo
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This week's cover of @rsc.org @chemicalscience.rsc.org AIMNet2: a neural network potential to meet your neutral, charged, organic, and elemental-organic needs. pubs.rsc.org/en/content/a... #compchem #chemsky
Noel Research Group
The Align Foundation
Jan Hermann
Here the authors combine a deep generative model with structure-based drug design and prospectively validate functionally active, nanomolar, A2A adenosine receptor ligands and solve their crystal stru...
