Oxford Protein Informatics Group (OPIG)

We're also happy to share that "Inferring residue level hydrogen deuterium exchange with ReX" by Oliver Crook, Charlotte Deane, and co-authors Nathan Gittens & Chun-wa Chung from GSK, was published in Communications Chemistry in the tail end of 2025. nature.com/articles/s4200…

Starting off our session on Intelligent Molecular Structures with a fantastic plenary lecture by Charlotte Deane from @UniofOxford on how we can move beyond static protein structure prediction. #NCBSAnnualTalks2026 @OPIGlets (3/n)

Next, we are happy to announce that our pandemic preparedness orthopoxvirus antibody database “Pox-AbDab” has now been published in Frontiers in Immunology. First data update to come later in January! Paper: doi.org/10.3389/fimmu.… Database: opig.stats.ox.ac.uk/webapps/poxabd…

A happy new year from all at OPIG! We start 2026 with an article in Expert Opinion on Drug Discovery by Charlotte Deane and co-founders at DaltonTx; a perspective on integrating computation into drug discovery for maximum added value & efficiency tandfonline.com/doi/full/10.10…

My first full contribution from my time in @OPIGlets is out! We present created FlAbDab and FTCRDab: two large-scale, MD datasets to study flexibility in immune receptors. Find all the details and links to the databases in the preprint manuscript: doi.org/10.1101/2025.1…

We highlight key advances and remaining challenges in this emerging structure-aware paradigm, and discuss how integrating protein information can enable AI to design molecules with stronger binding potential and real-world drug-like properties. pubs.rsc.org/en/content/art…

We cover the evolution from early shape-based strategies to modern co-folding models, detailing how different representations of protein pockets (voxel and graph) can encode structural information (shape, interactions, all-atom detail) and guide molecular generation.

Excited to share our new review on deep learning for structure-based drug design! 🎉 pubs.rsc.org/en/content/art… Authors: @LucyVost*, Yael Ziv*, Charlotte Deane

Recently, Prof. Charlotte Deane participated in a discussion about AI as part of the Bradford Science Festival. Read some of her (and the other participants') thoughts here: blog.scienceandmediamuseum.org.uk/how-britain-ca…

Great work by DPhil student Kate Fieseler. Thanks also to co-authors Max Winokan, Joseph Morrone, Charlotte Deane, Frank von Delft, and Warren Thompson

Syndirella proposes congeneric series you can actually make (multi-step, digitized routes) and explores the pocket more broadly. Additionally, by buying reactants (not products), it allows you to test far more designs for the same budget

📜 New preprint! Syndirella is a pipeline for proposing synthesis-directed elaborations for fragment-inspired designs with explicit routes and poses! Preprint: chemrxiv.org/engage/chemrxi… Code: github.com/oxpig/syndirel…

AI models show promise for accelerating antibody drug discovery but can fall short in testing. Research from @OPIGlets, published in Nature Computational Science highlights the need for larger, and more diverse datasets for reliable prediction. 👉 tinyurl.com/rzemvhkz

Please be aware that OPIG's website and web apps will be down for maintenance from 09:30 UTC on Tuesday 14th October 2025, and will be unavailable for approximately one hour. Apologies for any inconvenience and for the short notice of this downtime.

AIR Street Capital's "State of AI" 2025 Report references Nicholas Runcie, Charlotte Deane, and Fergus Imrie's work on Assessing the Chemical Intelligence of Large Language Models. Read the whole report here: stateof.ai And preprint here: lnkd.in/gbuNXR93

If this sounds interesting, we’d love to hear from you (email deane@stats.ox.ac.uk or imrie@stats.ox.ac.uk)! Positions available to start immediately.

Postdocs will contribute to: - Developing and applying AI/ML methods for small molecule design and selection - Running blind community challenges - Assessing the value of large-scale structural biology datasets

🚨 We’re hiring! The OPIG group is looking for multiple postdocs to join OpenBind, an open science initiative generating foundational structural biology data to power the next era of AI/ML for drug discovery. opig.stats.ox.ac.uk openbind.uk