Dear All,
I would like to circulate some current Cheminformatics- (and related) news to everyone as follows – in particular, our next Cambridge Cheminformatics Meeting will take place on 12 November, as usual in hybrid mode at the CCDC and on Zoom, for details please see below.
So here we go…
Events
4 November 2025
Free CCDC Virtual Workshop: How to Use the Docking Software GOLD to Perform Virtual Screening Simulations
Virtual Event
https://www.ccdc.cam.ac.uk/community/events/virtual-workshops/free-virtual-workshop-how-to-use-the-docking-software-gold-to-perform-virtual-screening-simulations
12 November 2025
Cambridge Cheminformatics Meeting
Direct Zoom registration: https://cam-ac-uk.zoom.us/meeting/register/I7s_xHUOQ1K4DBv96BXPHA
Information on event series: https://c-inf.net
Programme
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
Note that also our schedule for 2026 has been confirmed – the dates are as follows: 18 February 2026, 22 April 2026, 2 September 2026, 11 November 2026
13 November 2025
Cellular Foundation Models in Biology – Towards understanding disease and therapeutic targets
Abu Dhabi, UAE and on Zoom (Hybrid event)
https://ai-nexus.mbzuai.ac.ae/#ai-speaker-series
13 November 2025
Autumn UK QSAR Meeting 2025
Cambridge, UK
https://ukqsar.org/index.php/2025/06/24/autumn-meeting-2025
21 November 2025
ChemAI 2025
Amsterdam, The Netherlands
https://www.acnetwork.nl/chemai
24-26 November 2025
EU-OPENSCREEN AUTUMN TRAINING SCHOOL 2025
Virtual Event
https://www.eu-openscreen.eu/index.php?id=549
28 November 2025
Young Modellers’ Forum
Oxford, UK
https://www.mgms.org/WordPress/conferences/ymf-2025
1-5 December 2025
OpenTox Virtual Conference 2025
Virtual Event
https://opentox.net/events/virtual-conference-2025
2 December 2025
ML4Molecules 2025
Copenhagen, Denmark and Virtual (Hybrid Event)
https://moleculediscovery.github.io/workshop2025
4 December 2025
7th EFMC2 Tandem Talk: Investigation of P-site-binding TEAD Inhibitors: Structure-based Optimization and Mode of Action Elucidation
Virtual Event
https://www.efmctandemtalks.org
26-30 January 2026
9th Advanced In Silico Drug Design Workshop 2026
Palacky, Czech Republic and Virtual (Hybrid Mode)
https://www.kfc.upol.cz/9add
Vacancies
Senior Principal Scientist, Computational Chemist
Jazz Pharmaceuticals
Cambridge, UK
https://www.linkedin.com/jobs/view/4278834363
Researcher Cheminformatics, AI/ML (and other positions)
Deep MedChem
Remote/Hybrid
https://chemical-buffer-1c1.notion.site/We-are-hiring-2723dfe844fc80f5948acc62b88936b0
Principal Computational Chemist
Aqemia
Paris, France / London, UK
https://jobs.lever.co/aqemia.com/542f2aec-1cd8-4cfd-a635-11b93125821b
Senior Applied AI Cheminformatician
Lhasa Ltd
Leeds, UK / Hybrid
https://www.lhasalimited.org/jobs/senior-applied-ai-cheminformatician
EVP Head of Global In Silico and AI
Evotec
Goettingen, Germany
https://www.linkedin.com/jobs/view/4309239250
Director AI/Computational Chemistry
Proteros
Munich, Germany
https://www.linkedin.com/jobs/view/4281827102
Associate Senior Lecturer/Assistant Professor (DDLS Fellow) in Data-Driven Research in Precision Medicine and Diagnostics
Uppsala University
Uppsala, Sweden
https://www.linkedin.com/jobs/view/4296232983
Principal Scientist, Biologic AI Research and Design
GSK
Siena, Italy
https://www.linkedin.com/jobs/view/4333221613
Research Scientist, Data Engineer, Bioinformatician, … (various other roles)
Generative Biology Institute
Oxford, UK
https://www.eit.org/join
Cheminformatics…
AI Docking Tools Are (Not Yet) Ready to Take the Lead
https://www.linkedin.com/pulse/ai-docking-tools-yet-ready-take-lead-serhii-vakal-g2nif
Blog post by Serhii Vakal
Practically Significant Method Comparison Protocols for Machine Learning in Small Molecule Drug Discovery
https://pubs.acs.org/doi/full/10.1021/acs.jcim.5c01609
by Jeremy Ash et al.
Generating putative JNK3 allosteric binders with Boltz-2
https://cheminformantics.blogspot.com/2025/08/generating-putative-jnk3-allosteric.html
Blog post by Morgan Thomas
Recording of the Cambridge Cheminformatics Meeting 3 Sep now online – ‘Innovation in Pharma’ by Mike Rea; and ‘Datagrok: A Swiss-Army Knife for Cheminformatics’ by Davit Rizhinashvili and Andrew Skalkin
https://youtu.be/y2TrpT_30OE
ApherisFold is out
https://www.apheris.com/apherisfold
‘Run the latest co-folding models, such as OpenFold3 and Boltz-2, securely within your own environment — giving you full control over data, benchmarking, and fine-tuning’
Efficient algorithm on exponential Wiener index and QSPR analysis of alkanes and benzenoid hydrocarbons
https://www.nature.com/articles/s41598-025-14260-0
Key development for understanding and, finally, also correctly predicting molecular weight
‘Artificial Intelligence in Drug Discovery: The Six Circles of Hell’
https://www.drugdiscovery.net/2025/09/23/artificial-intelligence-in-drug-discovery-the-six-circles-of-hell-slides-of-ai-in-chemistry-2025-meeting
My slides from the RSC ‘AI in Chemistry’ meeting in Cambridge in September
… beyond cheminformatics …
EvE Bio – ‘Mapping the pharmome’
https://data.evebio.org
Broad-scale compound profiling data publicly available (under CC-NA license)
Mapping the off-target effects of every FDA-approved drug in existence (EvE Bio)
https://www.owlposting.com/p/mapping-the-off-target-effects-of
Article on the dataset linked above
Intelligent Machinery, A Heretical Theory
https://blog.biocomm.ai/wp-content/uploads/2023/07/Turing-1951-Intelligent-Machinery-a-Heretical-Theory.pdf
by Alan Turing, 1951 – alluding to reinforcement learning, AlphaGo, and ‘AI taking over the world’ more than 70 years ago
Democratizing Computer-Assisted Drug Design: How Are We Doing?
https://corinwagen.github.io/public/blog/20250305_democratizing_cadd.html
Blog post by Corin Wagen
Facility note: At Khalifa University we will have a 300kV cryo-EM machine (Krios G4) available shortly, as well as a vivarium (rodents), which both will be accessible both for researchers (as part of joint research projects) as well as on a fee-for-service basis (for companies), please let me know directly if either type of facility is of interest to you and happy to follow up as it suits
Also, we are currently setting up the ‘UAE Drug Discovery, Biotechnology & Beyond’ Network – to bring scientists in the field in touch with each other; we are planning in-person events in Abu Dhabi in March 2026, and then further events across the UAE about biannually afterwards. Please join our mailing list, WhatsApp group (which is most active) and our LinkedIn group in case of interest, further information is available at: https://genetic.ae or let me know directly if you are interested in our activities
AI-Generated ‘Workslop’ Is Destroying Productivity
https://hbr.org/2025/09/ai-generated-workslop-is-destroying-productivity
One LLM generates, the next one summarizes, and the third one evaluates…
The algorithm will see you now
https://worksinprogress.co/issue/the-algorithm-will-see-you-now/
On the differences between ‘models’ and their use in ‘processes’
Decoding Bio – ‘Projections at the Frontier’ 2025
https://drive.google.com/file/d/15ku6sly5P9yjehvMnfrija8F2oFl7koR/view
Virtua Cells, Data Infrastructure, Autonomous Labs, Synthetic Biology, …
AI–AI bias: Large language models favor communications generated by large language models
https://www.pnas.org/doi/abs/10.1073/pnas.2415697122
LLMs prefer talking to LLMs, not humans
Where are all the trillion dollar biotechs?
https://www.ladanuzhna.xyz/writing/trillion-dollar-biotechs
Blog Post by Lada Nuzhna
Twenty Years In Early Stage Biotech VC (Part 1): Science
https://lifescivc.com/2025/10/twenty-years-in-early-stage-biotech-vc-part-1
by Bruce Booth
Twenty Years In Early Stage Biotech VC (Part 2): People
https://lifescivc.com/2025/10/twenty-years-in-early-stage-biotech-vc-part-2-people
also by Bruce Booth
Ethics and Clinical Research
https://pubmed.ncbi.nlm.nih.gov/5327352
On the origins of consent and modern clinical research
The relentless rise of China’s biotechs
https://www.ft.com/content/c0a1b15b-84ee-4549-85eb-ed3341112ce5
FT article on the above topic
… and clearly beyond cheminformatics
What I learnt from Irish folk singing sessions
https://www.ft.com/content/39544d9e-e54d-4edc-b246-8f5805bac4f4
Make sure to join in next time you are in Ireland
21 grams experiment
https://en.wikipedia.org/wiki/21_grams_experiment
In case you are not aware, this is ‘the mass lost by a human when the soul departed the body’
The world’s laziest peer reviewer
https://reeserichardson.blog/2025/09/15/the-worlds-laziest-peer-reviewer
Scientific publishing goes from strength to strength
‘A prophecy from President Richard Nixon’s memorandum. Just to note — this is March 1992’
https://www.linkedin.com/posts/irina-kopanytsia_a-prophecy-from-president-richard-nixons-activity-7369195745054183424-epFK
Way past its prime: how did Amazon get so rubbish?
https://www.theguardian.com/technology/2025/oct/05/way-past-its-prime-how-did-amazon-get-so-rubbish
Next on the agenda: LinkedIn
How Yanis Varoufakis Unmasks the New Lords of Techno feudalism
https://faceprep.medium.com/how-yanis-varoufakis-unmasks-the-new-lords-of-techno-feudalism-
e20c60148b02
‘Varoufakis tells us bluntly: we’re no longer consumers or citizens. We’re cloud serfs, feeding data into digital empires we don’t control’
Trump Gets Stuck on ‘Magnets’ in Deranged Rant
https://www.thedailybeast.com/trump-gets-stuck-on-magnets-in-deranged-rant
Focusing on the essentials
‘A teenager took his life after ChatGPT helped him plan a “beautiful suicide.”‘
https://www.linkedin.com/posts/luizajarovsky_horrifying-a-teenager-took-his-life-after-activity-7366832800525651972-aELA
Full lawsuit:
https://cdn.sanity.io/files/3tzzh18d/production/5802c13979a6056f86690687a629e771a07932ab.pdf
RIP – and let’s hope the best for our society
Squeezed out: widely mocked startup Juicero is shutting down
https://www.theguardian.com/technology/2017/sep/01/juicero-silicon-valley-shutting-down
It’s been a while ago… but also today still very much worth a read
Sycophantic AI Decreases Prosocial Intentions and Promotes Dependence
https://arxiv.org/abs/2510.01395
Once in love with an LLM, always in love with an LLM I guess
Music Corner
Chequerboard – The Unfolding (2013)
https://tidal.com/album/286205881/u
NTO, Sofiane Pamart – Forever Friends (2024)
https://tidal.com/album/360459072/u
twenty one pilots – Breach (2025)
https://tidal.com/album/459844445/u
Flunk – Chemistry and Math (2017)
https://tidal.com/album/75734385/u
Avishai Cohen, Shai Maestro, Mark Guiliana – Gently Disturbed (2008)
https://tidal.com/album/151284310/u
Chinese Man – Racing With the Sun (2011)
https://tidal.com/album/13768494/u
Gramatik – SB3 (2014)
https://tidal.com/album/336709307/u
Marc Mac Presents Visioneers – Dirty Old Hip Hop (2006)
https://tidal.com/album/422192703/u
I believe this is all from my side for now – as usual, if you have any information for me to circulate, or wish to present at one of our next Cambridge Cheminformatics Meetings, please just get in touch, cheers!
Best wishes,
Andreas