This is the moment we've worked toward for a long time: First public disclosure of the @asapdiscovery.bsky.social pan-coronavirus antiviral aiming to help keep humanity safe from future pandemic threats like MERS-CoV and other bat coronaviruses.
Check out this great BioEmu talk by @jjimenezluna.bsky.social and @yuxie.bsky.social in the VantAI lecture series. Thank you for hosting @mmbronstein.bsky.social @lucanaef.bsky.social
www.youtube.com/watch?v=8vsT...
Basically, novelty is not defined by time in the PDB.
We’ve been benchmarking deep learning co-folding methods for protein-ligand complex prediction, leading to the creation of 🌹Runs N’ Poses🌹. Great effort by @peterskrinjar.bsky.social and @jeeberhardt.bsky.social putting this together so quickly. Please have a look, excited for community feedback!
This is the kind of benchmarking work the field needs!
Thanks, @dkoes.compstruct.org ! Agree in principle. Will surely consider this for the v3 release in the Q1 next year!
Happy holidays!! 🎆
These are more reflective of counts in PDB than anything else.
If one wants a subset of ligands that fit a particular interest - lots of annotations are provided, including tutorials on how-to!
Please consider reviewing ligand stats for the actual MLSB test set (346) set of de-leaked PLI systems
End of year notes from #PLINDER team!
It's been an incredible year for datasets and benchmarks for the #ML / #CompChem / #CompBio community.
Superbly grateful for the positive responses, constructive feedback and contributions!
It's just the start, lots more in 2️⃣0️⃣2️⃣5️⃣ 🎉
www.plinder.sh/blog/updates
Thanks for the insightful review! Fully agree on the value of reasonable defaults. However, what is a universally "good" train/val/test set is a bigger discussion than permitted in 300 chars. We have some ideas in the works, & would be happy to discuss specific proposals via discord or other means.
@asapdiscovery.bsky.social is accumulating a great resource for learning real world drug discovery, not obscured by corporate filters. Lots of good science and strategy decision making examples. 👏
This comes as a bonus, in addition to progressing pandemic preparedness data packs and molecules! 💊
Good news: You can post video on Bluesky now!
Bad news: Only up to 60s.
So here’s a clipped version of my latest video about a paper exploring the landscape of possible molecular glue degradation targets:
As always with @mmbronstein.bsky.social & Bruno Correia.
📢 Join us this Friday for a talk by @jeremywohlwend.bsky.social & @gcorso.bsky.social on their recent publication of #Boltz-1 - a new #opensource SOTA model for 3D biomolecular structure prediction.
🕰️: Fri, Dec 06 - 4p CET/10a ET
🔗: genaiindrugdiscovery.com
