Cambridge Cheminformatics Network Meetings

Welcome! Here you can find (brief) information about the Cambridge Cheminformatics Network Meetings, which are free to attend and open to all. We start our meetings in the afternoon at 4pm (UK time) with a series of short scientific talks, currently in hybrid mode on Zoom (for the time being) and at the Cambridge Crystallographic Data Centre (CCDC) in person.

Meetings from September 2020 onwards (which have been held online and where the presenters agreed to the recording) are available via the YouTube cheminformatics channel on demand.

For virtual participation please register using the respective Zoom link listed; for participation in person please just turn up a bit ahead of time for registration and a cup of coffee. Hope to see you at our meetings in the future! Cheers, Andreas

Speaker slots available - if you would like to present at this or a future meeting please just get in touch!

Next Meeting: 13 November 2024, 4-5.30pm UK time, Hybrid (at the CCDC/via Zoom)

• You would like to stay informed? Please register for our newsletter (~1/month), of events, vacancies and other relevant information from in and around the cheminformatics/computational drug discovery area. Just e-mail Andreas Bender (andreas [] drugdiscovery [] net ) if you like to stay informed
• 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!

2024 Meetings Archive

• 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