Nicholas Runcie
@nicholasruncie.bsky.social
AI for drug design | Oxford DPhil student | MChem | RSci | opinions my own
🚀 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/🧵)
May 13, 2025 at 7:03 PM
🚀 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/🧵)
Reposted by Nicholas Runcie
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
Read more about our mission at achira.ai
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...
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...
February 21, 2025 at 2:09 PM
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
Read more about our mission at achira.ai
Reposted by Nicholas Runcie
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/
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…
www.sciencedirect.com
January 27, 2025 at 1:29 AM
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/
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/
Reposted by Nicholas Runcie
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/competitions
Polaris
The benchmarking platform for drug discovery
polarishub.io
January 17, 2025 at 6:25 PM
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/competitions
Reposted by Nicholas Runcie
New blog post from 1st year DPhil student @nicholasruncie.bsky.social on visualising cheminformatics data as molecular networks
🔥 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...
📊 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...
January 17, 2025 at 10:26 AM
New blog post from 1st year DPhil student @nicholasruncie.bsky.social on visualising cheminformatics data as molecular networks
🔥 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...
📊 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...
January 17, 2025 at 9:48 AM
🔥 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...
📊 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...
Reposted by Nicholas Runcie
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
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
January 14, 2025 at 4:42 PM
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
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