Sign in

Nicholas Runcie

@nicholasruncie.bsky.social
34 followers 31 following 9 posts

AI for drug design | Oxford DPhil student | MChem | RSci | opinions my own

PostsRepliesMedia
Nicholas Runcie @nicholasruncie.bsky.social · 13/05/2025
🚀 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/🧵)
132
Reposted by Nicholas Runcie
Achira @achira-ai.bsky.social · 21/02/2025
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
085
Reposted by Nicholas Runcie
Odysseas Vavourakis @odyv.bsky.social · 27/01/2025
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/
sciencedirect.com
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…
181
Reposted by Nicholas Runcie
John Chodera @jchodera.bsky.social · 17/01/2025
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
polarishub.io
Polaris
The benchmarking platform for drug discovery
0163
Reposted by Nicholas Runcie
Oxford Protein Informatics Group (OPIG) @opig.stats.ox.ac.uk · 17/01/2025
New blog post from 1st year DPhil student @nicholasruncie.bsky.social on visualising cheminformatics data as molecular networks
021
Nicholas Runcie @nicholasruncie.bsky.social · 17/01/2025
🔥 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...
041
Reposted by Nicholas Runcie
Matteo Ferla @matteoferla.bsky.social · 14/01/2025
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
doi.org
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...
043