What would you tell your younger self?
For International Day of Women and Girls in Science, Professor Charlotte Deane shares her advice: worry a little bit less, and just go and do what you really enjoy doing.
#IDWGS
We are excited that Charlotte Deane will be speaking at NextGen Biomed 2026!
NextGen Biomed runs from 24-25 March 2026 at the QEII Centre, London, UK. Pharma and biotech R&D leaders will come together to explore the future of biologics and immunotherapy
hubs.la/Q03-WVg40
#NGB2026 #OGNextGenBiomed
We're offering the following projects:
Project 1 - "Machine Learning and AI for SARS-CoV-2 Mpro Inhibitor Discovery" with @garrettmm.bsky.social
Project 2 - "Understanding the Effects of Data Quantity and Label Noise on Machine Learning Models in Drug Discovery" with @fergusimrie.bsky.social
We are delighted to once again support the UNIQ+ programme and offer two projects in OPIG this summer!
UNIQ+ is a paid summer research internship and is open to UK undergraduates from under-represented and disadvantaged backgrounds
📆 Applications close 18 Feb
👉 Apply: www.ox.ac.uk/admissions/g...
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.
www.nature.com/articles/s42...
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/fimm... Database: opig.stats.ox.ac.uk/webapps/poxa...
A happy new year from all at OPIG!
We start the year with an article in Expert Opinion on Drug Discovery by Charlotte Deane and co-founders at DaltonTx. Here, they share a vision of integrating computation into drug discovery for maximum added value & efficiency
www.tandfonline.com/doi/full/10....
I'm really pleased that our collaboration with Shira Sagie, Tomer Babu and Yardena Samuels has been published in Cell Reports Medicine. This has been a really fun and productive collaboration as well as an incredible learning process.
www.cell.com/cell-reports...
My first full contribution from my time in @opig.stats.ox.ac.uk is now out! Together with @fspoendlin.bsky.social (and with contributions from King Ifashe), we created FlAbDab and FTCRDab: two large-scale, open molecular dynamics datasets to study flexibility in immune receptors.
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.
Check out the paper: pubs.rsc.org/en/content/a...
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/a...
Authors: @lucyvost.bsky.social*, Yael Ziv*, Charlotte Deane
STCRpy, an easy-to-use python package for T-cell receptor structures has just been published in Bioinformatics! Big thanks to @mraybould.bsky.social and Charlotte Deane for their support, and to @opig.stats.ox.ac.uk for being an amazing collaborative group!
Paper: doi.org/10.1093/bioi...
We won the Boltz Hackathon Challenge improving computational efficiency! Big thanks to Boltz team and @merckgroup.bsky.social for the event and very proud of our prototype Boltz Flow Matching model. Huge thanks to Niklas Abraham and Aaron Schöne for being excellent collaborators! ms.spr.ly/6043tBeAL
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-...
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/chemr...
Code: github.com/oxpig/syndir...
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 our 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
New episode of Agents of Tech!🚨“AI is going to completely change the way we ask questions" We were thrilled to be joined at ISMB/ECCB by Prof. Charlotte Deane to discuss the changing role of AI in science and why humans will always be essential #ai #podcast
@iscb.bsky.social
AI can’t work without data. OpenBind could spark the next revolution in AI drug discovery, building the datasets we need to predict how small molecules bind to proteins.
Full episode out now! #AI #OpenBind #AlphaFold #Biotech #ArtificialIntelligence
“We are the third best country in the world at AI… that’s incredible. Start there.”
Live from ISMB/ECCB, Professor Charlotte Deane reflects on the 'AI race' - is it really about competition? And does the UK have a true strategic advantage?
@iscb.bsky.social
#podcast #ai #academicsky #research
Yellow and orange antibody binding to purple and blue membrane proteins
🚨Our August issue is now live and includes research on antibody-antigen binding, molecular screening for zeolite synthesis, psychological experiments with LLMs, and much more!
www.nature.com/natcomputsci...
Our paper on generalizable antibody-antigen binding affinity prediction has been featured on the cover of the August Issue of @natcomputsci.nature.com! 📔🎉
Our first pandemic preparedness database, Pox-AbDab, is now available!
We present sequence, structural & functional data on antibodies and nanobodies that bind/neutralise orthopoxviruses:
DB: opig.stats.ox.ac.uk/webapps/poxa...
Preprint: doi.org/10.1101/2025...
Work led by Henriette Capel
Congratulations to the authors: Henriette Capel, Isaac Ellmen, Chris Murray, Giulia Mignone, Megan Black, Brendan Clarke, Conor Breen, Sean Tierney, Patrick Dougan, Richard Buick, Alex Greenshields-Watson, and Charlotte Deane, for their contributions and support on the project.
