Oxford Protein Informatics Group (OPIG)
@opig.stats.ox.ac.uk
Research group led by Charlotte Deane, based in the Department of Statistics at the University of Oxford.
https://opig.stats.ox.ac.uk/
https://opig.stats.ox.ac.uk/
Reposted by Oxford Protein Informatics Group (OPIG)
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.
November 12, 2025 at 9:21 PM
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.
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
pubs.rsc.org/en/content/a...
Authors: @lucyvost.bsky.social*, Yael Ziv*, Charlotte Deane
November 3, 2025 at 9:02 AM
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
pubs.rsc.org/en/content/a...
Authors: @lucyvost.bsky.social*, Yael Ziv*, Charlotte Deane
Reposted by Oxford Protein Informatics Group (OPIG)
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...
Paper: doi.org/10.1093/bioi...
STCRpy: a software suite for T-cell receptor structure parsing, interaction profiling, and machine learning dataset preparation
AbstractSummary. Computational methods to guide early-stage TCR drug discovery and TCR repertoire informatics currently under-utilize solved and predicted
doi.org
October 31, 2025 at 10:17 AM
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...
Paper: doi.org/10.1093/bioi...
Reposted by Oxford Protein Informatics Group (OPIG)
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
www.merckgroup.com
October 29, 2025 at 3:47 PM
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-...
blog.scienceandmediamuseum.org.uk/how-britain-...
How Britain can harness the AI revolution - National Science and Media Museum blog
Roger Highfield, Science Director, reports on an AI discussion at the Bradford Science Festival.
blog.scienceandmediamuseum.org.uk
October 29, 2025 at 11:24 AM
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-...
blog.scienceandmediamuseum.org.uk/how-britain-...
📜 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...
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...
Syndirella: Synthesis-directed fragment elaboration enables extensive binding site exploration beyond catalog compounds
Fragment screens provide an information-rich starting point for designing derivative compounds that recapitulate key protein-ligand interactions in structure-based drug discovery. Maximizing the compo...
chemrxiv.org
October 24, 2025 at 9:08 AM
📜 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...
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.
October 13, 2025 at 6:58 PM
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
Read the whole report here: stateof.ai
And our preprint here: lnkd.in/gbuNXR93
State of AI Report 2025
The State of AI Report analyses the most interesting developments in AI. Read and download here.
stateof.ai
October 9, 2025 at 10:06 AM
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
Read the whole report here: stateof.ai
And our preprint here: lnkd.in/gbuNXR93
🚨 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
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
OpenBind
openbind.uk
September 17, 2025 at 4:05 PM
🚨 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
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
Reposted by Oxford Protein Informatics Group (OPIG)
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
@iscb.bsky.social
September 4, 2025 at 3:30 PM
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
@iscb.bsky.social
Reposted by Oxford Protein Informatics Group (OPIG)
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
Full episode out now! #AI #OpenBind #AlphaFold #Biotech #ArtificialIntelligence
September 8, 2025 at 4:08 PM
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
Full episode out now! #AI #OpenBind #AlphaFold #Biotech #ArtificialIntelligence
Reposted by Oxford Protein Informatics Group (OPIG)
“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
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
September 9, 2025 at 1:20 PM
“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
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
Reposted by Oxford Protein Informatics Group (OPIG)
🚨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...
www.nature.com/natcomputsci...
August 25, 2025 at 1:03 PM
🚨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...
www.nature.com/natcomputsci...
Reposted by Oxford Protein Informatics Group (OPIG)
Our paper on generalizable antibody-antigen binding affinity prediction has been featured on the cover of the August Issue of @natcomputsci.nature.com! 📔🎉
🚨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...
www.nature.com/natcomputsci...
August 26, 2025 at 4:14 PM
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
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
Pox-AbDab
opig.stats.ox.ac.uk
August 28, 2025 at 3:19 PM
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
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
Our preprint, LICHEN: Light-chain Immunoglobulin sequence generation Conditioned on the Heavy chain and Experimental Needs, is now on bioRxiv.
LICHEN is a machine learning tool to generate an appropriate light sequence for a given heavy sequence.
www.biorxiv.org/content/10.1...
LICHEN is a machine learning tool to generate an appropriate light sequence for a given heavy sequence.
www.biorxiv.org/content/10.1...
LICHEN: Light-chain Immunoglobulin sequence generation Conditioned on the Heavy chain and Experimental Needs
In developing therapeutic antibodies, the heavy chain is often prioritised due to its higher variability and its central role in antigen binding. An appropriate pairing of the light sequence is howeve...
www.biorxiv.org
August 15, 2025 at 9:44 AM
Our preprint, LICHEN: Light-chain Immunoglobulin sequence generation Conditioned on the Heavy chain and Experimental Needs, is now on bioRxiv.
LICHEN is a machine learning tool to generate an appropriate light sequence for a given heavy sequence.
www.biorxiv.org/content/10.1...
LICHEN is a machine learning tool to generate an appropriate light sequence for a given heavy sequence.
www.biorxiv.org/content/10.1...
🛠️ Web apps are back!
We completed our scheduled maintenance this morning. If you notice any issues, please let us know at opig<~at~>stats.ox.ac.uk!
We completed our scheduled maintenance this morning. If you notice any issues, please let us know at opig<~at~>stats.ox.ac.uk!
August 11, 2025 at 2:50 PM
🛠️ Web apps are back!
We completed our scheduled maintenance this morning. If you notice any issues, please let us know at opig<~at~>stats.ox.ac.uk!
We completed our scheduled maintenance this morning. If you notice any issues, please let us know at opig<~at~>stats.ox.ac.uk!
🛠️ Scheduled maintenance
Please be aware that OPIG's website, including our web apps, will be down for routine maintenance at 10:00 UTC on Monday 11th August 2025 for a period of approximately one hour. Apologies for any inconvenience.
Please be aware that OPIG's website, including our web apps, will be down for routine maintenance at 10:00 UTC on Monday 11th August 2025 for a period of approximately one hour. Apologies for any inconvenience.
August 5, 2025 at 12:19 PM
🛠️ Scheduled maintenance
Please be aware that OPIG's website, including our web apps, will be down for routine maintenance at 10:00 UTC on Monday 11th August 2025 for a period of approximately one hour. Apologies for any inconvenience.
Please be aware that OPIG's website, including our web apps, will be down for routine maintenance at 10:00 UTC on Monday 11th August 2025 for a period of approximately one hour. Apologies for any inconvenience.
Our paper "Transformers trained on proteins can learn to attend to Euclidean distance" is now published in @tmlrorg.bsky.social @tmlr-pub.bsky.social
openreview.net/forum?id=mU5...
openreview.net/forum?id=mU5...
Transformers trained on proteins can learn to attend to Euclidean...
While conventional Transformers generally operate on sequence data, they can be used in conjunction with structure models, typically SE(3)-invariant or equivariant graph neural networks (GNNs), for...
openreview.net
July 28, 2025 at 8:50 AM
Our paper "Transformers trained on proteins can learn to attend to Euclidean distance" is now published in @tmlrorg.bsky.social @tmlr-pub.bsky.social
openreview.net/forum?id=mU5...
openreview.net/forum?id=mU5...
Earlier this week at ISMB, Prof. Charlotte Deane spoke to @websedgetv.bsky.social for @iscb.bsky.social Spotlight TV. Check out what she had to say about AI, biological datasets, drug discovery, and so much more
youtu.be/PyZbeoLsLuQ?...
www.instagram.com/p/DMaQVr8tEF...
youtu.be/PyZbeoLsLuQ?...
www.instagram.com/p/DMaQVr8tEF...
Building Reliable AI Systems for Bioinformatics
YouTube video by WebsEdge Science
youtu.be
July 25, 2025 at 9:25 AM
Earlier this week at ISMB, Prof. Charlotte Deane spoke to @websedgetv.bsky.social for @iscb.bsky.social Spotlight TV. Check out what she had to say about AI, biological datasets, drug discovery, and so much more
youtu.be/PyZbeoLsLuQ?...
www.instagram.com/p/DMaQVr8tEF...
youtu.be/PyZbeoLsLuQ?...
www.instagram.com/p/DMaQVr8tEF...
Professor Charlotte Deane is speaking this Thursday, 3rd July at her former college (Univ) as part of a session on Creativity and AI. Online and in-person tickets available (free for students)
Profile: www.univ.ox.ac.uk/news/profile...
More details here: www.univ.ox.ac.uk/event/univ-s...
Profile: www.univ.ox.ac.uk/news/profile...
More details here: www.univ.ox.ac.uk/event/univ-s...
Profile: Charlotte Deane - University College Oxford (Univ) Univ Oxford
Professor Charlotte Deane MBE (1993, Chemistry) is a Professor in the Department of Statistics at the University of Oxford and the...
www.univ.ox.ac.uk
July 2, 2025 at 10:19 AM
Professor Charlotte Deane is speaking this Thursday, 3rd July at her former college (Univ) as part of a session on Creativity and AI. Online and in-person tickets available (free for students)
Profile: www.univ.ox.ac.uk/news/profile...
More details here: www.univ.ox.ac.uk/event/univ-s...
Profile: www.univ.ox.ac.uk/news/profile...
More details here: www.univ.ox.ac.uk/event/univ-s...
Reposted by Oxford Protein Informatics Group (OPIG)
🚨New preprint
We extract structure–activity relationships (xSAR) directly from HT crystallography of crude reaction mixtures
⚡No hit resynthesis = faster DMTA
📄 doi.org/10.26434/che...
@oxfordbiochemistry.bsky.social
@diamondlightsource.bsky.social
@opig.stats.ox.ac.uk
@philbiggin.bsky.social
#FBDD
We extract structure–activity relationships (xSAR) directly from HT crystallography of crude reaction mixtures
⚡No hit resynthesis = faster DMTA
📄 doi.org/10.26434/che...
@oxfordbiochemistry.bsky.social
@diamondlightsource.bsky.social
@opig.stats.ox.ac.uk
@philbiggin.bsky.social
#FBDD
May 28, 2025 at 8:11 AM
🚨New preprint
We extract structure–activity relationships (xSAR) directly from HT crystallography of crude reaction mixtures
⚡No hit resynthesis = faster DMTA
📄 doi.org/10.26434/che...
@oxfordbiochemistry.bsky.social
@diamondlightsource.bsky.social
@opig.stats.ox.ac.uk
@philbiggin.bsky.social
#FBDD
We extract structure–activity relationships (xSAR) directly from HT crystallography of crude reaction mixtures
⚡No hit resynthesis = faster DMTA
📄 doi.org/10.26434/che...
@oxfordbiochemistry.bsky.social
@diamondlightsource.bsky.social
@opig.stats.ox.ac.uk
@philbiggin.bsky.social
#FBDD
🚨 Website maintenance
Please be aware that OPIG's website, including our web apps, will be down for routine maintenance at 08:30 UTC on Monday 16th June 2025 for a period of about two hours. We apologise for any inconvenience.
Please be aware that OPIG's website, including our web apps, will be down for routine maintenance at 08:30 UTC on Monday 16th June 2025 for a period of about two hours. We apologise for any inconvenience.
June 13, 2025 at 3:56 PM
🚨 Website maintenance
Please be aware that OPIG's website, including our web apps, will be down for routine maintenance at 08:30 UTC on Monday 16th June 2025 for a period of about two hours. We apologise for any inconvenience.
Please be aware that OPIG's website, including our web apps, will be down for routine maintenance at 08:30 UTC on Monday 16th June 2025 for a period of about two hours. We apologise for any inconvenience.
Come and find OPIG at #PEGSummit today (Thursday)
C089: LICHEN: Light-Chain Immunoglobulin Sequence Generation Conditioned on the Heavy Chain and Experimental Needs - Henriette Capel
C090: Predicting the Developability of Nanobodies to Improve Therapeutic Design - Gemma Gordon
C089: LICHEN: Light-Chain Immunoglobulin Sequence Generation Conditioned on the Heavy Chain and Experimental Needs - Henriette Capel
C090: Predicting the Developability of Nanobodies to Improve Therapeutic Design - Gemma Gordon
May 15, 2025 at 9:30 AM
Come and find OPIG at #PEGSummit today (Thursday)
C089: LICHEN: Light-Chain Immunoglobulin Sequence Generation Conditioned on the Heavy Chain and Experimental Needs - Henriette Capel
C090: Predicting the Developability of Nanobodies to Improve Therapeutic Design - Gemma Gordon
C089: LICHEN: Light-Chain Immunoglobulin Sequence Generation Conditioned on the Heavy Chain and Experimental Needs - Henriette Capel
C090: Predicting the Developability of Nanobodies to Improve Therapeutic Design - Gemma Gordon
Reposted by Oxford Protein Informatics Group (OPIG)
🚀 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/🧵)