... as usual followed by a social at the Panton Arms and an 'Online Worldwide Cheminformatics Pub Night'!
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- All newsletters are now also archived and can be linked to via DrugDiscovery.NET
- If you would like to present at any of our meetings please just let me know as well at this address, cheers!
History
2025 Meetings Archive
- 12 November 2025, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 1:19:57)
Causal Molecular Machine Learning for Property Prediction and Optimization
Christian Natajaya, Neopoly AI
https://www.neopolyai.com
DP5 without DFT: Uncertainty-Calibrated Graph Neural Net Accelerates Structure Confirmation via NMR
Ruslan Kotlyarov, University of Cambridge
https://www.ch.cam.ac.uk/person/rk582
Deuterogate: The Unintended Consequences of Virtual Deuteration Enumeration in Patents
Chris Southan, Honorary Professor, University of Edinburgh
https://cdsouthan.blogspot.com
- 3 September 2025, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 1:05:20)
Innovation in Pharma
Mike Rea, IDEA Pharma
https://www.ideapharma.com
Cross Multimodality Learning of Cell Painting and Transcriptomics data for Small Molecule Activity Prediction
Son Ha, Johannes Gutenberg University Mainz
https://www.datamining.informatik.uni-mainz.de/son-ha
Datagrok: A Swiss-Army Knife for Cheminformatics
Andrew Skalkin, Datagrok
https://datagrok.ai
- 23 April 2025, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 1:20:25)
A Day in the Life of a Chief Data Science Officer: Making Data-Driven Decisions in Drug Discovery
Layla Hosseini-Gerami, Ignota Labs
https://www.ignotalabs.ai/
Targeting the Unknown: Flagging High-Risk Chemicals in Environmental Samples Without Full Identification Using Machine Learning
Ida Rahu, University of Stockholm
https://www.linkedin.com/in/idarahu/
Narrowing the Gap Between Machine Learning Scoring Functions and Free Energy Perturbation Using Augmented Data
Isak Valsson, Oxford University
https://www.linkedin.com/in/isak-valsson/
- 19 February 2025, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 1:26:48)
Identifying Novel Nanomolar A2A Receptor Ligands by Combining Docking and Reinforcement Learning
Morgan Thomas, Universitat Pompeu Fabra
https://github.com/MorganCThomas
Reversible Molecular Simulation for Training Classical and Machine Learning Force Fields
Joe Greener, LMB
https://www2.mrc-lmb.cam.ac.uk/group-leaders/a-to-g/joe-greener
A Whirlwind Tour of Gaussian Processes for Chemistry
Austin Tripp, Valence Labs
https://www.austintripp.ca
2024 Meetings Archive
- 13 November 2024, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 1:00:41)
My Learnings From Starting Standigm, a Leading Korean AI Drug Discovery Company
Jinhan Kim, Standigm
https://www.standigm.com/about/team
Hypershape Recognition: a Generalised Moment-Based Molecular Similarity Framework
Marcello Costamagna, University of Bergen
https://kjeminytt.w.uib.no/2022/02/21/velkomen-marcello
Comparison of Crystal Structure Similarity Algorithms and Analysis of Large Sets of Theoretically Predicted Structures
Nicholas Francia, CCDC
https://scholar.google.es/citations?user=od-347UAAAAJ
- 4 September 2024, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 1:29:33)
Drug Discovery Through a Quantum Lens - Augmenting Traditional Approaches With Physics and AI
David Wright, Kuano
https://www.kuano.ai
Automated Patent Chemistry Extraction and Patent SAR Curation in PubChem: A Look at Two Gift Horses
Chris Southan, Honorary Professor, University of Edinburgh
https://cdsouthan.blogspot.com
Exploring Ultra-Large Virtual Libraries with 3D Descriptors: Alternatives for Ligand and Structure-Based Drug Design
Javier Vazquez, Pharmacelera
https://pharmacelera.com
- 8 May 2024, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 1:29:32)
Ligand-based 3D Pharmacophore Search for Drug Analogues in Ultra-Large Combinatorial Libraries
Modest von Korff, Alipheron AG
https://alipheron.com/
Creative Ways to Get Wet Lab Scientists and Data Scientists to Work Closer Together - Ideas & Discussion
Raminderpal Singh, Hitchhikers AI
https://www.hitchhikersai.org/
CMD + V for Chemistry: Image to Chemical Structure Conversion Directly Done in the Clipboard
Oliver Schilter, EPFL/IBM Zurich
https://schwallergroup.github.io/people/oliver_schilter.html
- 21 February 2024, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 1:32:10)
MolFlux: A Python Ecosystem for Molecular Machine Learning
Ward Haddadin, Exscientia
https://www.linkedin.com/in/ward-haddadin-1600092a
Ten Years of Extracting Reactions: Where Did We Come From, Where Do We Go?
John Mayfield, NextMove
https://www.linkedin.com/in/johnwmay
Practical Machine Learning for Synthetic Chemistry
Emma King-Smith, University of Cambridge
https://www.wolfson.cam.ac.uk/people/dr-emma-king-smith
2023 Meetings Archive
- 6 December 2023, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 1:27:46)
Assessing Conformations of Small Molecules Against the Cambridge Structural Database
Patrick McCabe, Cambridge Crystallographic Data Centre
https://www.ccdc.cam.ac.uk/
SILVR: Guided Diffusion for Molecule Generation
Nicholas Runcie, University of Edinburgh / currently AstraZeneca
https://mey-research.org/team/
From Data Mangling to Data Wrangling
Donald Daley, Androit DI
http://adroitdi.com/
- 20 September 2023, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 1:26:56)
Benchmarking Structure-Based 3D Molecular Generative Models
Benoit Baillif, University of Cambridge and CCDC
https://www.ch.cam.ac.uk/person/bb596
Industrial Applications of Retrosynthesis Technologies - Shared Intermediates and Impurity Prediction
Hongbin Yang, Chemical.AI
https://www.chemical.ai
Current Methods for Drug Property Prediction in the Real World
Ryan Greenhalgh, Deepmirror
https://www.deepmirror.ai
- 7 June 2023, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 1:33:53)
Structure-based Drug Design with Equivariant Diffusion Models
Charlie Harris, University of Cambridge
https://cch1999.github.io/
DECIMER: Deep Learning for Scraping, Curating and Registering Compounds From the Primary Literature
Kohulan Rajan, Jena University
https://cheminf.uni-jena.de/members/kohulan-rajan/
Distributed HPC Workflows with Covalent
Will Cunningham, Agnostiq
https://willcunningham.net/
- 8 February 2023, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 51:53)
InChIng Towards Better Molecular Identifiers
Jonathan Goodman, University of Cambridge and Ian Bruno, CCDC
https://www.ch.cam.ac.uk/person/jmg11
https://www.linkedin.com/in/ian-bruno-46705a1/
Huge Chemical Space Exploration Using 3D-Hydrophobic Profiles
Javier Vazquez, Pharmacelera
https://pharmacelera.com/
Fragment-Based Hit Discovery via Unsupervised Learning of Fragment-Protein Complexes
Will McCorkindale, University of Cambridge
https://www.tcm.phy.cam.ac.uk/profiles/wjm41/
2022 Meetings Archive
- 30 November 2022, Hybrid Cross-Site Cambridge/Oxford/Berlin Digital Drug Discovery Meeting
Video recording of meeting (YouTube; 59:23)
Why is it so Hard to Search Ultra-Large Chemical Libraries?
Roger Sayle, NextMove Software, Cambridge
https://www.nextmovesoftware.com/people.html
Fragmenstein: Stitching Compounds Together Like a Reanimated Corpse
Matteo Ferla, Oxford Protein Informatics Group, Department of Statistics
https://www.matteoferla.com/
Data-Driven Methods for Active Compound Design and Risk Assessment
Andrea Volkamer, Charité Berlin and Saarland University
https://volkamerlab.org/
- 7 September 2022, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 1:50:12)
Systematic Evaluation of Local and Global Models for ADMET Prediction
Elena Di Lascio, Novartis Institutes for BioMedical Research (remote)
https://www.linkedin.com/in/elena-di-lascio/
https://www.novartis.com/research-development/novartis-institutes-biomedical-research
Adventures in AI
Dan Ormsby, Dotmatics (in person)
https://www.linkedin.com/in/danormsby
https://www.dotmatics.com/
Face Value – Analysing Surfaces and Properties with CSD-Particle
Andy Maloney, CCDC (in person)
https://www.linkedin.com/in/andy-maloney-53b351227/
https://www.ccdc.cam.ac.uk/
Spotlight Talk: The Skills Alliance - Connecting People and Opportunities
James Thompson, The Skills Alliance (in person)
https://www.linkedin.com/in/james-thompson-b2b70139/
https://www.skillsalliance.com/
- 8 June 2022, Hybrid (at the CCDC/via Zoom)
Video recording of meeting (YouTube; 1:29:37)
Efficient algorithms for fingerprint similarity search and diversity selection
Andrew Dalke, Dalke Scientific (remote) - slides (PDF, 2MB)
http://www.dalkescientific.com
Chemical substructure and similarity search at scale on a Graph computing platform
Andrew Stolman, Katana Graph (remote) - slides (PDF, 3MB)
https://www.katanagraph.com/
Automated determination of optimal λ schedules for free energy calculations
Sofia Bariami, Cresset (in-person)
https://www.cresset-group.com/
- 2 February 2022, via Zoom
Video recording of meeting (YouTube; 32:06)
From Integrated Laboratories to Orchestrated Laboratories – Opportunities and Options for Incremental Automation
Charly Coulon, INVITE
https://www.invite-research.com/
https://www.linkedin.com/in/carl-helmut-coulon/
Predicting Small Molecule Binding to Protein Structures and Molecular Condensates
Kadi Liis Saar, University of Cambridge
http://www.kadiliissaar.com
Cell Painting Readouts Enable Phenotypic Profiling and Safety Prediction of PROTACs
Marianna Trapotsi, AstraZeneca and University of Cambridge
https://www.biorxiv.org/content/10.1101/2022.01.17.476610v1
2021 Meetings Archive
- 24 November 2021, via Zoom
Video recording of meeting (YouTube; 1:46:02)
Measuring the "Immeasurable": Evaluating the Predictive Validity of Models in Drug R&D
Jack Scannell, JW Scannell Analytics Ltd. and the University of Edinburgh
https://www.linkedin.com/in/jack-scannell-554b28/
Machine learning models for predicting human in vivo PK parameters using chemical structure and dose
Anton Martinsson, AstraZeneca
https://www.linkedin.com/in/acfmartinsson
MAYGEN: an open-source chemical structure generator
Mehmet Aziz Yirik, Jena University
https://cheminf.uni-jena.de/members/mehmet-aziz-yirik/
- 1 September 2021, via Zoom
Video recording of meeting (First two talks only; YouTube; 1:01:56)
"Computational Prediction of Allosteric Sites in GPCRs"
Irina Tikhonova, Queen's University Belfast
https://pure.qub.ac.uk/en/persons/irina-tikhonova
"DECIMER: Deep Learning for Chemical Image Recognition"
Chris Steinbeck, University of Jena
https://cheminf.uni-jena.de/
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00469-w
"Probabilistic Random Forests for Target Prediction Consider Experimental Uncertainty"
Marianna Trapotsi and Lewis Mervin
University of Cambridge and AstraZeneca
https://chemrxiv.org/engage/chemrxiv/article-details/60c75862bdbb897fa4a3ad59
- 2 June 2021, via Zoom
Video recording of meeting (YouTube; 1:42:49)
"Pursuing a Prospective Perspective"
Steven Kearnes
Relay Therapeutics
"Augmenting the drug design process with experimental protein-ligand interaction data"
Andreas Tosstorff
Roche/Cambridge Crystallographic Data Centre
"DataFAIRy bioassays pilot project - lessons learned and future outlook"
Isabella Feierberg (AstraZeneca), Samantha Jeschonek (Collaborative Drug Discovery) and Nick Lynch (Curlew Research), via the Pistoia Alliance
- 10 February 2021, via Zoom
Video recording of meeting (YouTube; 1:45:51)
"KLIFS: making kinase structures work"
Albert Kooistra, Copenhagen University
https://drug.ku.dk/staff/?pure=en/persons/612712
https://klifs.net
"Reverse Fingerprints. Application to Structural Motif Detection, Atomic Activity, and building Pharmacophore Queries"
Andrew Henry, Chemical Computing Group
https://uk.linkedin.com/in/andrewhhenry
https://svl.chemcomp.com/
"Mixtures InChI (MInChI): an open machine-readable format for representing mixed substances"
Alex Clark, Collaborative Drug Discovery
https://www.collaborativedrug.com/about/leadership/
https://doi.org/10.1186/s13321-019-0357-4
2020 Meetings Archive
- 25 November 2020 (Wednesday), via Zoom
Video recording of meeting (YouTube; 1:27:46)
"Assessing the frontier: Active learning, model accuracy, and multi-objective candidate discovery and optimization" - slides (link to Google Docs)
Zachary del Rosario, Olin College (before Stanford University)
"Efficient molecular similarity search using Elasticsearch" - slides (PPTX file, 7 MB)
Konstantin Perikov, Chief Software Engineer, EPAM
- 2 September 2020 (Wednesday), via Zoom
Video recording of meeting (YouTube; 1:25:12)
Programme
"Towards Using Deep Generative Models for Structure-Based Design"
Morgan Thomas,
Centre for Molecular Informatics, University of Cambridge, and
Sosei Heptares
"Expanding connectivity between documents, structures and bioactivity"
Chris Southan, TW2Informatics
- 3 June 2020 (Wednesday), via Zoom
- 12 February 2020 (Wednesday), CCDC, Union Road
2019 Meetings The meetings in 2019 will take place at 4pm on
- 13 February 2019 (Wednesday), Pfizer Lecture Theatre (main entrance, next to reception), Department of Chemistry on Lensfield Road
- 15 May 2019 (Wednesday), Pfizer Lecture Theatre (main entrance, next to reception), Department of Chemistry on Lensfield Road
- 4 September 2019 (Wednesday), Pfizer Lecture Theatre (main entrance, next to reception), Department of Chemistry on Lensfield Road
- 27 November 2019 (Wednesday), Pfizer Lecture Theatre (main entrance, next to reception), Department of Chemistry on Lensfield Road
2018 Meetings The meetings in 2018 will take place at 4pm on
- 14 February 2018 (Wednesday), Pfizer Lecture Theatre (main entrance, next to reception), Department of Chemistry on Lensfield Road
- 16 May 2018 (Wednesday), Pfizer Lecture Theatre (main entrance, next to reception), Department of Chemistry on Lensfield Road
- 5 September 2018 (Wednesday), Pfizer Lecture Theatre, Department of Chemistry on Lensfield Road, University of Cambridge
- 28 November 2018 (Wednesday), CCDC, Union Road
2017 Meetings The meetings in 2017 will take place at 4pm on
- 15 February 2017(Wednesday) at the Centre for Molecular Informatics(former Unilever Centre), Cambridge
- 24 May 2017 (Wednesday) at the Centre for Molecular Informatics (former Unilever Centre), Cambridge
- 6 September 2017 (Wednesday) at the CCDC, Cambridge Cambridge
- 29 November 2017 (Wednesday) at the Centre for Molecular Informatics (former Unilever Centre), Cambridge
2016 Meetings The meetings in 2016 will take place at 4pm on
- 17 February 2016 (Wednesday) at the CCDC, Cambridge (time fixed, location TBC)
- 25 May 2016 (Wednesday) at the Centre for Molecular Informatics (former Unilever Centre), Cambridge
- 31 August 2016 (Wednesday) at the Centre for Molecular Informatics (former Unilever Centre), Cambridge
- 7 December 2016 (Wednesday) at the European Bioinformatics Institute, Hinxton (time fixed, location TBC)
2015 Meetings The meetings in 2015 will take place at 4pm on
- 25 February 2015 (Wednesday) at the CCDC, Cambridge
- 27 May 2015 (Wednesday) at the Centre for Molecular Informatics (former Unilever Centre), Cambridge
- 26 August 2015 (Wednesday) at the Centre for Molecular Informatics (former Unilever Centre), Cambridge
- 23 September 2015 (Wednesday) at the Centre for Molecular Informatics (former Unilever Centre), Cambridge
"Data In Drug Discovery – It’s Time To Get Honest!" - Programme and Details
- 25 November 2015 (Wednesday) at the European Bioinformatics Institute, Hinxton
2014 Meetings The meetings in 2014 will take place at 4pm on
- 19 February 2014 (Wednesday) at the CCDC, Cambridge ** Join us at 3.30pm for tea & cake already! **
- 28 May 2014 (Wednesday) at the Unilever Centre, Cambridge
- 27 August 2014 (Wednesday) at the Unilever Centre, Cambridge
- 26 November 2014 (Wednesday) at the European Bioinformatics Institute, Hinxton
2013 Meetings The meetings in 2013 will take/have taken place at 4pm on
- 13 February 2013 (Wednesday) at the Unilever Centre, Cambridge
- 15 May 2013 (Wednesday) at the European Bioinformatics Institute, Hinxton
- 14 August 2013 (Wednesday) at the Unilever Centre, Cambridge
- 13 November 2013 (Wednesday) at the Unilever Centre, Cambridge
2012 Meetings The meetings in 2012 have taken place at 4pm on
- 8 February 2012 (Wednesday) at the European Bioinformatics Institute (EBI), Hinxton
- 15 August 2012 (Wednesday) at the Unilever Centre, Cambridge
and
- 21 November 2012 (Wednesday) at the Cambridge Crystallographic Data Centre (CCDC), Cambridge (note change in venue for this event!)
2011 Meetings The meetings in 2011 have taken place at 4pm on
- 23 March 2011 (Wednesday) at the Unilever Centre for Molecular Science Informatics, Chemistry Department, Cambridge
- 29 June 2011 (Wednesday) at the European Bioinformatics Institute (EBI), Hinxton
- 23 November 2011 (Wednesday) at the Unilever Centre for Molecular Science Informatics, Chemistry Department, Cambridge
Julio Peironcely, Netherlands Metabolomics Center / Leiden University: "Improving Metabolite Identification With Cheminformatics"
Susana Tomasio, Unilever Centre for Molecular Informatics: "“Modelling of the interactions between peptides and graphitic surfaces”"
2010 Meetings
- 24 November 2010 - Second Cambridge Cheminformatics Network Meeting @ EBI
- 1 September 2010 - First Cambridge Cheminformatics Network Meeting @ UCC
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Dates for 2026: 18 February 2026, 22 April 2026, 2 September 2026, 11 November 2026 (all Wednesdays, 4pm UK time, Hybrid Mode)