With the release of Boltz 2, is there already a review comparing the efficiency of different (new) docking tools? (I’ve already tried Pocket Vina, which is actually quite good for high-throughput)

Nearly 50 new cancer drugs are approved each year – but which one fits which patient? At the #mdcBerlin, @al2na.bsky.social’s team built Flexynesis, a deep learning toolkit to guide precision cancer care. Learn more: 👉 www.mdc-berlin.de/news/press/u... 👈

is this how small molecules bind?? 😼

🚀 GPU-accelerated docking to P2Rank-predicted pockets

Ahmet Sarigun@asarigun.bsky.social · last yr.

I'm excited to share our new preprint: PocketVina — a fast, scalable, and accurate multi-pocket molecular docking method. Docking remains essential in early-stage drug discovery, but recent deep learning–based approaches still face limitations in generating... Thread - (1/n)

I'm excited to share our new preprint: PocketVina — a fast, scalable, and accurate multi-pocket molecular docking method. Docking remains essential in early-stage drug discovery, but recent deep learning–based approaches still face limitations in generating... Thread - (1/n)

We're changing the field of #compchem by creating free and open-source software for performing alchemical free energy calculations. Our flagship protocol calculates relative binding free energies of protein-ligand systems. Try it out in your browser: colab.research.google.com/github/OpenF...

Join us to connect with the vibrant #singlecell community. 📢Register for the #ISCO'25 Conference "Innovations in #SingleCell #OMICS" in Berlin! 🗓️ 12-13 May 2025 🎤 Fantastic Keynote and Invited Speakers 🫵🏿 Many slots for talks: submit your abstract 🔗http://isco-conference.eu Please spread the word!

1/4 🧵 Preprint alert: In "Metrics Matter: Why We Need to Stop Using Silhouette in #SingleCell #Benchmarking," we reveal critical flaws in common #Evaluation metrics for #Integration and propose robust alternatives. @uweohler.bsky.social www.biorxiv.org/content/10.1...

Metrics Matter: Why We Need to Stop Using Silhouette in Single-Cell Benchmarking

Current-day single-cell studies comprise complex data sets affected by nested batch effects caused by technical and biological factors, relying on advanced integration methods. Silhouette is an establ...

biorxiv.org