🚀 LLMs can now do chemistry! Our new preprint shows that state-of-the-art reasoning models can now perform advanced chemical reasoning tasks, without any assistance from external tools. Here’s what o3-mini can already do👇 (1/🧵)

We're excited to announce we've raised a Seed round with Dimension, Amplify, NVIDIA NVentures, and Compound! Read more about our mission at achira.ai

Andrew Dunn@andrewedunn.bsky.social · last yr.

NEW: Achira has launched with a $33M seed round I talked with CEO @jchodera.bsky.social about plans to combine AI- and physics-based methods for drug discovery and moving beyond 45 years of the same type of models behind molecular dynamics. My latest @endpts.com: endpts.com/achira-raise...

It’s an exciting time in protein design! 🧬✨ But much of the therapeutic potential—especially for antibodies—remains untapped. Why? 🤔 Antibodies seem like ideal candidates for design! 💉 Here’s a quick thread summarising our new review paper on the state of antibody structure prediction. 👇 1/

Challenges and compromises: Predicting unbound antibody structures with deep learning

Therapeutic antibodies are manufactured, stored and administered in the free state; this makes understanding the unbound form key to designing and imp…

sciencedirect.com

Incredibly excited to see how well ADMET, affinity, and pose prediction models *actually* perform in the ASAP x OpenADMET x PolarisHub blind challenge: polarishub.io/competitions

Polaris

The benchmarking platform for drug discovery

polarishub.io

New blog post from 1st year DPhil student @nicholasruncie.bsky.social on visualising cheminformatics data as molecular networks

Nicholas Runcie@nicholasruncie.bsky.social · 2y ago

🔥 Molecule networks 🔥 New cheminformatics data visualisation: 📊 Rapid interpretation of SAR 🔊 Find molecules in the noise ❌ No more lists of molecules My new favourite visualisation method! 🚀 Read how I visualise Free Wilson analysis here www.blopig.com/blog/2025/01...

🔥 Molecule networks 🔥 New cheminformatics data visualisation: 📊 Rapid interpretation of SAR 🔊 Find molecules in the noise ❌ No more lists of molecules My new favourite visualisation method! 🚀 Read how I visualise Free Wilson analysis here www.blopig.com/blog/2025/01...

Fragmenstein is finally published! ⌬🔩📗 This tool stitches together the atoms of parent hits and re-animates (minimises) them into a conformation close to the parents, preserving their interactions: a must for crystallography-driven drug discovery doi.org/10.1186/s133... #chemsky #drugdiscovery

Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology - Journal of Cheminformatics

Current strategies centred on either merging or linking initial hits from fragment-based drug design (FBDD) crystallographic screens generally do not fully leaverage 3D structural information. We show...

doi.org