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 1 September (note: Tuesday!) next week, as usual in hybrid mode at the CCDC and on Zoom, for details please see below.
So here we go…
Events
1 September 2026
Cambridge Cheminformatics Meeting – ‘AI in Chemistry Warm-Up Special’
Cambridge Crystallographic Data Centre, Cambridge, UK and Online (Hybrid Mode)
Registration for Zoom participation: https://cam-ac-uk.zoom.us/meeting/register/NBe00sdHRTOIC1pWXqPcyg
For in-person attendance please just turn up at the CCDC shortly beforehand to sign in
More Information about meeting series: https://c-inf.net
Programme
Symmetries & Efficient Representations for Generative Structural Biology Models
Alvaro Prat, University of Oxford
https://www.linkedin.com/in/alvaro-prat-34839b132
Automated Extraction of Experimental Datasets from Literature: Are Agents the Answer?
Ben Honore, Imperial College London
https://www.linkedin.com/in/ben-honor%C3%A9-a2b691162
ANNalog: Generation of MedChem-Similar Molecules
Dave Dai, Queen Mary University of London
https://www.qmul.ac.uk/spcs/staff/research-students/profiles/dai-wei.html
CheMeleon is Robust but Un-improvable: Where to Next?
Jackson Burns, Massachusetts Institute of Technology (MIT)
https://greengroup.mit.edu/jackson-burns
2-4 September 2026
9th Artificial Intelligence in Chemistry Symposium
Cambridge, UK
https://www.rscbmcs.org/events/aichem9
16-18 September 2026
15th RDKit User Group Meeting (UGM) 2026
Darmstadt, Germany
https://www.eventbrite.com/e/15th-rdkit-ugm-2026-tickets-1985889262242
27 September – 1 October 2026
25th European Symposium on Quantitative Structure-Activity Relationships (EuroQSAR)
Perugia, Italy
https://www.euroqsar.org
29 September 2026
6th Virtual ChemBio Talks
Virtual Event
https://www.universiteitleiden.nl/en/science/led3/chembiotalks
5-9 October 2026
2nd International Conference on AI for Science (AI4Sci 2026)
Mainz, Germany
https://ai4sci.eu/ai4chemistrymaterials
20 October 2026
Discngine Meetup Vol. 6 – Large Language Models in Drug Discovery: From Promise to Practical Impact
Virtual Event
https://event.discngine.com/discngine-meetup-vol-6-large-language-models-in-drug-discovery
19 November 2026
RSC CICAG Quantum Computing in Chemistry
London, UK
https://www.rsc.org/events/find-an-event/rsc-cicag-quantum-computing-in-chemistry
17/18 March 2027
The 3rd Nordic Conference on Computational Chemistry
Gothenburg, Sweden
https://www.apotekarsocieteten.se/kalendarium/the-3rd-nordic-conference-on-computational-chemistry/
21-23 June 2027
Tenth North of England Chemoinformatics Meeting (formerly the Sheffield Chemoinformatics Meeting)
Manchester, UK
https://www.leachresearchgroup.net/home/chemoinformatics-conference-2027Vacancies
Computational Chemist
Astex
Cambridge, UK
https://www.linkedin.com/jobs/view/4448847365
Senior or Principal Scientist – AI/ML
Optibrium
Cambridge, UK
https://optibrium.com/jobs/senior-or-principal-scientist-alml
Senior Leader AI Systems, Data/MLOps Engineer, Senior Staff Data Engineer, and AI Accelerator for Drug Discovery Talent Pool
Boehringer Ingelheim
London, UK
https://www.boehringer-ingelheim.com/careers (and search for London/UK vacancies)
https://www.linkedin.com/jobs/view/4454311714
https://jobs.boehringer-ingelheim.com/job/London%2C-UK-AI-Accelerator-for-Drug-Discovery-Talent-Pool-Unit/1385062833
AI Scientist / ML Engineer
Selvita
Cracow, Poland
https://www.linkedin.com/jobs/view/4455733335
Forward-Deployed Cheminformatician, Senior Software Engineer, AI Tech Lead, and other positions
Apheris
Berlin, Germany
https://apheris.jobs.personio.de
Principal Machine Learning Scientist
Bayer
Berlin, Germany
https://www.linkedin.com/jobs/view/4443241345
Computational Chemistry Scientist
Servier
Gif-sur-Yvette, France
https://www.linkedin.com/jobs/view/4391107475
Machine Learning Scientist — Quantum Chemistry
Roche
Basel, Switzerland or Welwyn, UK
https://careers.roche.com/global/en/job/ROCHGLOBAL202606115524EXTERNALENGLOBAL/Machine-Learning-Scientist-Quantum-Chemistry
Director, Biopharma Data Science, Senior Software Engineer, Senior AI Scientist, and other roles
Owkin
Paris/France, Berlin/Germany and London/United Kingdom
https://www.linkedin.com/company/owkin/jobs
Senior Director, Biostatistics/Statistical Programming
Bicycle Therapeutics
Lexington, MA and Cambridge, UK
https://www.linkedin.com/company/bicycle-therapeutics/jobs
Machine Learning Scientist and Senior / Principal Machine Learning Scientist, Scientific Reasoning Models, AI for Drug Discovery
Genentech Fellow/Executive Director, Frontier Research, AI for Drug Discovery
Genentech
San Francisco/CA or NYC, NY USA
https://careers.gene.com/us/en/job/202509-122841/Machine-Learning-Engineer-Senior-Machine-Learning-Engineer-Devops-AI-for-Drug-Discovery
https://careers.gene.com/us/en/job/202602-103618/Senior-Principal-Machine-Learning-Scientist-Scientific-Reasoning-Models-AI-for-Drug-Discovery
https://careers.gene.com/us/en/job/202602-104560/Genentech-Fellow-Executive-Director-Frontier-Research-AI-for-Drug-Discovery
AI Scientist – Computational Chemistry
Howard Hughes Medical Institute (HHMI)
Ashburn, VA
https://www.linkedin.com/jobs/view/4411642772
Computational Chemistry Lead
Astellas Pharma
Cambridge, MA
https://www.linkedin.com/jobs/view/4441285984
Senior Computational Research Scientist
St. Jude Children’s Research Hospital
Memphis, TN
https://www.linkedin.com/jobs/view/4413805091
Postdoctoral Position: Machine Learning for Drug Discovery
Purdue University
West Lafayette, Indiana
http://broad.io/mlcbpostdoc
ARISE2 Postdoctoral Fellowship Program
EBML
Hinxton, UK
With Noel O’Boyle, who writes: ‘If you know your way around RDKit, have an interest in extraction and provision of data around new modalities, and are interested in working on an industry-relevant project that will benefit the cheminformatics and drug discovery communities, please get in touch by the end of August (ideally ASAP) at oboyle [at] ebi.ac.uk with your CV’
Cheminformatics
OpenBind-0: Advancing Open Molecular Structure Prediction
https://openbind.uk/news/blog-openbind-0-advancing-open-molecular-structure-prediction
Great so see this is now out – and Figure 1 (and subsequent figures) look pretty good to me!
TerraBind: Fast and Accurate Binding Affinity Prediction through Coarse Structural Representations
https://arxiv.org/abs/2602.07735
‘We present TerraBind, a foundation model for protein-ligand structure and binding affinity prediction that achieves 26-fold faster inference than state-of-the-art methods while improving affinity prediction accuracy by ∼20%’
BONAFIDE: A Python Framework for the Calculation of Local Features for Atoms and Bonds in Molecules
https://chemrxiv.org/doi/full/10.26434/chemrxiv.15001386/v1
https://github.com/MolecularAI/atom-bond-featurizer
‘BONAFIDE provides a unified application programming interface that integrates 11 external computational chemistry and cheminformatics packages, including RDKit, MORFEUS, and Multiwfn as well as quantum chemical engines like xtb and Psi4 for single-point energy computations’
Superimposed Coding of Count Fingerprints to Binary Fingerprints
https://chemrxiv.org/doi/full/10.26434/chemrxiv-2026-j3hbj/v2
‘[…]In particular, the k-recall@k score for k-nearest neighbor search [using the encoding presented in this work] is consistently better than hash-based folding or RDKit’s count simulation conversion across the four count fingerprint generators in the RDKit, if the number of features is relatively small compared to the binary fingerprint size’
Druse
https://github.com/Vitruves/Druse
GPU-accelerated molecular docking studio for macOS
Real-Life Case Studies in AI-Driven Drug Discovery Workflows – SLAS Special Issue Call for Papers!
https://www.slas-discovery.org/content/call-for-paper
Submission deadline: 15 December 2026
iBond – Internet Bond Energy Databank, v 2.0
http://ibond.nankai.edu.cn
‘The most noteworthy features of iBonD 2.0 are: 1) 7500 homolytic bond dissociation enthalpy (BDE) values for over 5,000 representative organic compounds with various kinds of chemical bonds are now made readily searchable online, and 2) the pKa compilation is now substantially enriched to have more than 30,000 experimental equilibrium acidity data for about 20,000 compounds in various solvents.’
Video recording of Cambridge Cheminformatics Meeting on 22 April now online
https://youtu.be/t4liyqkD47U
Topics: Agentic analysis, billion-sized chemical space docking, and quantum-mechanical scoring of protein-ligand interactions
‘Move over, AlphaFold: open-source model predicts shape of 1 billion proteins’
https://www.nature.com/articles/d41586-026-01686-3
‘An open-source atlas generated by an AI tool called ESMFold2 vastly increases the known protein universe’ – is it predictions though, or is it ‘known’?
How Artificial Intelligence Shapes Science: Evidence from AlphaFold
https://carolynstein.github.io/files/papers/alphafold.pdf
In short: More focus on less-studied proteins; but relatively little impact on applied R&D yet
Artificial intelligence in drug discovery — what it is, where we stand and the path forward
https://www.nature.com/articles/s41573-026-01496-2
Free read access: https://rdcu.be/fyr77
We have written a review, with a translational view on AI in drug discovery
‘Designing Drugs with Computers’, by Marcia Bartusiak
August 1981 article in ‘Discover’ Magazine (full PDF)
https://www.marciabartusiak.com/uploads/8/5/8/9/8589314/designing_drugs.pdf
I also mirrored here, so history doesn’t get forgotten:
‘Designing Drugs with Computers’, by Marcia Bartusiak, Discover Magazine (August 1981)
https://drugdiscovery.net/data/designing_drugs.pdf
‘A New Industrial Revolution is on the Way’, by Gene Bylinski, Fortune (October 1981)
https://www.drugdiscovery.net/data/CADCAM-FORTUNE.pdf
… beyond Cheminformatics …
Blueprint Medicines: Chasing Gleevec to a $9B Allergy Drug
https://www.approved.fm/p/blueprint-medicines-sanofi-9b-deal
New ‘Approved’ Podcast
The evolution of drug design at Merck Research Laboratories
https://link.springer.com/article/10.1007/s10822-016-9993-1
From 2017, looking back about 40 years
Cancer Survival Rates Are Misleading
https://arxiv.org/pdf/2603.19945
Statistics and pharmacokinetics… the two areas I constantly need to work on to make sure my ‘intuition’ doesn’t go off the rails
Open Targets Platform 26.06 has been released
https://blog.opentargets.org/open-targets-platform-26-06-has-been-released
Some novel features, please check
Lessons from a Great Developmental Biologist
https://pmc.ncbi.nlm.nih.gov/articles/PMC4286343
A beautiful text on John Gurdon
GSM-Symbolic: Understanding the Limitations of Mathematical Reasoning in Large Language Models
https://arxiv.org/pdf/2410.05229
Yes, there are limitations
‘The AI Demand Bubble’
https://www.wheresyoured.at/the-ai-demand-bubble
by Ed Zitron
Over the past decade, early-stage drug innovation shifted toward China, Georgetown researchers find
https://www.eurekalert.org/news-releases/1121425
Full article: https://jamanetwork.com/journals/jama/article-abstract/2846875
Ligand-specific activation trajectories dictate GPCR signalling in cells
https://www.nature.com/articles/s41586-025-09963-3
As I always said: ‘every ligand is different’ (and hence very difficult to really characterize)
The maddening saga of how an Alzheimer’s ‘cabal’ thwarted progress toward a cure for decades
https://www.statnews.com/2019/06/25/alzheimers-cabal-thwarted-progress-toward-cure
‘Unmet Needs Index’ – for disease area prioritization
https://insights.convoke.bio/unmet-needs
Useful data compilation by Convoke Bio
Mitochondrial origins of the pressure to sleep
https://www.nature.com/articles/s41586-025-09261-y
We all need to sleep – but why? Finally we know – ‘kid, your mitochondria need some rest!’
Wonderful Life: An Interview with Herb Boyer
https://doi.org/10.1371/journal.pgen.1000653
The founder of Genentech
BridgeBio Corporate Presentation
https://s205.q4cdn.com/224494602/files/doc_presentations/2026/Mar/11/BridgeBio_Corporate_Presentation_March-2026_v2-3-12-26-1.pdf
From March 2026
AI Versus Eroom’s Law
https://centuryofbio.com/p/eroom
Observations as an early-stage investor – by Elliot Hershberg
‘Does AI increase productivity?’, Bank of Korea report
https://www.bok.or.kr/portal/bbs/B0000347/view.do?nttId=10098529&searchCnd=1&searchKwd=&depth2=201106&depth=201106&pageUnit=10&pageIndex=1&programType=newsData&menuNo=201106&oldMenuNo=201106
Short answer: not really
Qalsody: The Probability of Harm – What FDA Actually Decided When the Trial Failed
https://evidenceinthewild.com/qalsody-the-probability-of-harm
On informative priors and decision making in clinical trials
I Asked an LLM to Design My Clinical Trial
https://evidenceinthewild.com/i-asked-an-llm-to-design-my-clinical-trial
In short: Plausible, but not really knowing what matters
Viroid-like colonists of human microbiomes
https://pmc.ncbi.nlm.nih.gov/articles/PMC11949080
Is it a virus? Not really… there are still (really) new discoveries to be made!
… and really beyond Cheminformatics
‘Google Chrome silently installs a 4 GB AI model on your device without consent’
https://www.thatprivacyguy.com/blog/chrome-silent-nano-install
Not great, is it
‘Britain Lost 14,000 Third Places. They Were Called Pubs. Is Your Local Next?’
https://laurenleek.substack.com/p/britain-lost-14000-third-places-they
Data science applied to UK pub death – in short: distance matters. And why the Bricklayer’s Arms and The Tap Room are different
Peter Goodfellow: sex, drugs and poetry
https://www.sciencedirect.com/science/article/pii/S0960982202005833
Quite a diverse career – from Oxford to Stanford, from Cambridge to SmithKlineBeecham
CS Lewis on ‘writing’
https://www.linkedin.com/posts/paul-stack-7b404943_the-excerpt-below-from-a-cs-lewis-letter-share-7430981506061328385-KGxc
OpenAI’s latest math breakthroughs commit research misconduct, experts say
https://www.scientificamerican.com/article/openais-latest-math-breakthroughs-commit-research-misconduct-experts-say
I guess realism is just out of the window if everyone wants to be first (and the clock is ticking)
Moving beyond the sustainability impasse: reframing global crises as societal dysfunction
https://bristoluniversitypressdigital.com/gsc/view/journals/gscj/4/2/article-p185.xml
I think the authors are spot-on here, the question is how to best move forward
Why does everything feel so joyless? Welcome to the age of decadence without pleasure
https://www.theguardian.com/us-news/ng-interactive/2026/jul/26/age-of-decadence-pleasure-ai
At least listening to music still gives me joy (besides also a few other things)
‘If you use Google, you’re training its AI. Here’s how to opt out.’
https://techcrunch.com/2026/07/06/if-you-use-google-youre-training-its-ai-heres-how-to-opt-out
Check if you don’t want your files and queries to be used for model training
Music corner
‘She wanted to disappear in silence’: the magical life and mysterious death of married musician duo Irena and Vojtěch Havlovi
https://www.theguardian.com/music/2026/apr/15/irena-havlova-vojtech-havel-havlovi-czech-duo-death-bryce-dessner
E.g.
Four Hands
https://tidal.com/album/356897110/u
Melodies In The Sand
https://tidal.com/album/166866795/u
Orchestra Morphine – Live on Tour
https://tidal.com/album/19149185/u
Quite beautiful
Isfar Sarabski – G-Man
https://tidal.com/track/179988394/u
A unique song (it sounds to me like ‘the irony that life is for all of us’, constantly running around in a Kafka-esque environment)
I also listened to quite a lot of Tuareg music recently – good strings:
Tinariwen – Sastanaqqam
https://tidal.com/track/70240772/u
Full album: Elwan
https://tidal.com/album/70240770/u
Eivor – Slor
https://tidal.com/album/71038435/u
Nice combination of voice and atmosphere
Boards of Canada – Inferno
https://tidal.com/album/528351285/u
Back from the dead
Camel Power Club – Worst of
https://tidal.com/track/541881393/u
It’s not that bad though
AntiMatter – Paranova
https://tidal.com/track/175548304/u
The last one for today (also check their albums)
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