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 22 April (Wednesday next week), as usual in hybrid mode at the CCDC and on Zoom, for details please see below.
So here we go…
Events
22 April 2026, 4pm UK time
Cambridge Cheminformatics Meeting: Agents, Chemical Space Docking, QM Scoring
Cambridge Crystallographic Data Centre, Cambridge, UK and Online (Hybrid Mode)
Zoom participation (link will be live at event start):
https://cam-ac-uk.zoom.us/j/85734294484?pwd=nbdb65pHnAVofGamlCNuahOCv7Osh6.1
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
Agentic Analysis Meets Structured Evidence: From Omics to Target Validation
Radu Tanasa, Inflexa AI
https://inflexa.ai
Chemical Space Docking: The Anchor and Grow Strategy for Structure-Based Exploration of Billion-Sized Combinatorial Chemical Spaces
Sophia Hoenig, BioSolveIT
https://www.linkedin.com/in/sophia-h%C3%B6nig-612453233
Quantum-Mechanical Scoring of Protein-Ligand Interactions: Structure Is the Key
Jan Rezac, Czech Academy of Sciences
https://www.uochb.cz/en/directory/189/jan-rezac
7 May 2026
8th EFMC2 Tandem Talk: Expanding Chemical Space for IL-17 Inhibition through In-Silico-Guided Discovery
Virtual Event
https://www.efmctandemtalks.org
Vacancies
Senior Scientist – AI / Machine Learning
Charles River Laboratories
Saffron Walden, UK
https://www.linkedin.com/jobs/view/4397181534
Molecular Generation Team Manager
Aqemia
Paris, France / London, UK / Hybrid
https://jobs.lever.co/aqemia.com/486df51b-65f4-4a1c-b5ca-ada8c51956e5
Platform Engineer, ML Engineer, DMPK Scientist
Healx
Cambridge, UK
https://healx.ai/careers/job/?lever_id=dc53c5cb-2be5-4702-8e1d-0b1bb4b13de2
Senior AI Engineer
Ignota Labs
Cambridge, UK / Hybrid
https://apply.workable.com/ignota-labs/j/40CB618B37
Principal Machine Learning Scientist (and other positions)
Bayer
Cambridge, MA (and other locations)
https://www.linkedin.com/jobs/view/4398046891
Principal Computational Chemist
Orbis Medicines
Copenhagen, Denmark
https://www.linkedin.com/jobs/view/4382117034
Postdoc Omics Data Integration in Neuroscience
Johnson&Johnson
Beerse, Belgium
https://www.linkedin.com/jobs/view/4400586090
Research Engineer, ML Engineer
Deepmirror
London, UK
https://www.linkedin.com/company/deepmirror-ltd/jobs
PhD Studentship in Artificial Intelligence for Structure-Based Virtual Screening
Imperial College
London, UK
https://www.linkedin.com/pulse/phd-studentship-artificial-intelligence-virtual-pedro-ballester-qhl6e
Industrial PhD student in Machine Learning and Drug Design in Molecular AI
Lund University / AstraZeneca
Lund, Sweden
https://astrazeneca.eightfold.ai/careers/job/563877689581277
PhD Position: Structural Biology and AI for Vaccine Design (EVADERE ETN)
Babes-Bolyai University
Cluj-Napoca, Romania
https://evadere1.eu/jobs
Cheminformatics
Cambridge Cheminformatics Meeting, 18 February 2026 – Recording Online!
https://youtu.be/uT2lgOQS1y4
Protein Co-Folding Special + SureChEMBL 2.0 Updates
‘SigmaDock is the first deep learning method to surpass physics-based methods in Molecular Docking…’
https://www.linkedin.com/feed/update/urn:li:ugcPost:7439685928346001408
https://arxiv.org/abs/2511.04854
https://github.com/alvaroprat97/sigmadock
Code available as well
Apheris Launches Federated ADMET Network
https://www.linkedin.com/posts/robinroehm_admet-predictions-get-ai-boost-federated-activity-7432728087647244288-hpgD
‘ChemAudit helps researchers validate, standardize, and assess the quality of chemical structures before using them in machine learning models or chemical databases’
https://github.com/Kohulan/ChemAudit
Interactive Molecular Structure Alignment & Highlighting
https://kyrylch.uk/chemistry/tools/2026/02/05/molecular-alignment-tool.html
‘A browser-based tool for aligning molecular structures to a common reference scaffold and highlighting the differences’
The Heterocycle Isostere Explorer: A Computational Tool for the Discovery of Novel Aromatic Heterocyclic Isosteres
https://pubs.acs.org/doi/10.1021/acs.jmedchem.5c03118
‘Here, we report the heterocycle isostere explorer (HCIE), an easy-to-use, open-source Python tool for identifying heterocyclic bioisosteres from a custom-built virtual library of over 500,000 optionally functionalized aromatic heterocycles’
Code: https://github.com/BrennanGroup/HCIE
Database: https://github.com/BrennanGroup/MoBiVic
Nottingham University launches Master’s in AI and Digital Chemistry
https://www.nottingham.ac.uk/chemistry/studywithus/postgraduate/postgraduatetaught/mscaidc.aspx
AI-Predicting Compound Affinity. We Aren’t There Yet.
https://www.science.org/content/blog-post/ai-predicting-compound-affinity-we-aren-t-there-yet
Comment by Derek Lowe
AI agents in drug discovery: applications and case studies
https://doi.org/10.1016/j.drudis.2026.104650
A recent article on the above topic
… beyond cheminformatics …
AI Agent Traps
https://papers.ssrn.com/sol3/papers.cfm?abstract_id=6372438
Classification used here: Content Injection Traps, Semantic Manipulation Traps, Cognitive State Traps, Behavioural Control Traps, Systemic Traps, and Human-in-the-Loop Traps
Replication of Quantum Factorisation Records with an 8-bit Home Computer, an Abacus, and a Dog
https://eprint.iacr.org/2025/1237.pdf
An excellent read… including a comment on the recent ‘D-Wave’ quantum computing paper (and the 6502 processor!)
Bioassay Curve Fitter
https://assaycurvefit.com
https://github.com/yapici/assaycurvefit
Free curve fitter for 4- and 5-parameter logistic regression
AI Doesn’t Reduce Work – It Intensifies It
https://hbr.org/2026/02/ai-doesnt-reduce-work-it-intensifies-it
Due to task expansion, blurred boundaries, multitasking, …
Health Sciences: Better & Even Better Scientific Posters
https://guides.library.ucdavis.edu/better-scientific-poster/templates
by UC Davis
Estimating global article processing charges paid to six publishers for open access between 2019 and 2023
https://arxiv.org/abs/2407.16551v1
‘…globally, a total of $8.349 billion ($8.968 billion in 2023 US dollars) were spent on APCs between 2019 and 2023’
‘Approved’ Podcast
Episode #1: Amylin Pharmaceuticals
https://www.youtube.com/watch?v=cddzPaXBzqg
Episode #2: Geron
https://www.youtube.com/watch?v=ryeqeon5y4s
MALUS: Clean Room as a Service
https://malus.sh
‘Our proprietary AI robots independently recreate any open source project from scratch. The result? Legally distinct code with corporate-friendly licensing. No attribution. No copyleft. No problems.’ … yeah well
As AI enters the operating room, reports arise of botched surgeries and misidentified body parts
https://www.reuters.com/investigations/ai-enters-operating-room-reports-arise-botched-surgeries-misidentified-body-2026-02-09
My leg is _my_ leg. No discussion.
Effect of Artificial Intelligence on Learning: A Meta-Meta-Analysis
https://osf.io/preprints/psyarxiv/h529e_v1
Figure 2 quite clearly shows the selection bias in related publications
Neural anticipation of virtual infection triggers an immune response
https://www.nature.com/articles/s41593-025-02008-y
I understand little about our immune system, but it fascinates me
Belief Offloading in Human-AI Interaction
https://arxiv.org/abs/2602.08754
… describes ‘people’s processes of forming and upholding beliefs are offloaded onto an AI system with downstream consequences on their behavior and the nature of their system of beliefs’
Journal for AI Generated Papers
https://jaigp.org
Containing gems such as: ‘The Cultural Cost of Overwork: Evidence from Switzerland’s Röstigraben’
How AI Impacts Skill Formation
https://arxiv.org/abs/2601.20245
‘We conduct randomized experiments to study how developers gained mastery of a new asynchronous programming library with and without the assistance of AI’
… and really beyond cheminformatics
The Gilbert U-238 Atomic Energy Laboratory
https://en.wikipedia.org/wiki/Gilbert_U-238_Atomic_Energy_Laboratory
Might have been a nice birthday present for your favourite relative, unfortunately now out of stock
Sam Altman May Control Our Future—Can He Be Trusted?
https://www.newyorker.com/magazine/2026/04/13/sam-altman-may-control-our-future-can-he-be-trusted
In the New Yorker (requires subscription)
The creeping feeling that life is getting too long
https://www.ft.com/content/374daee1-6c0b-4dcf-bcbb-e178d2db17fc?shareType=nongift
Financial Times (requires subscription)
The 2028 Global Intelligence Crisis
https://www.citriniresearch.com/p/2028gic
‘A Thought Exercise in Financial History, from the Future’ by Citrini Research
‘Why this oil war is a continuation of the same wealth transfer that’s been running since 1973 and why it will be the last one’
https://www.reddit.com/r/oil/comments/1rwkku4/why_this_oil_war_is_a_continuation_of_the_same
Some thoughts on the topic. Let’s see how this all continues (and ends)
An infinite number of mathematicians walk into a bar…
https://www.reddit.com/r/PeterExplainsTheJoke/comments/1sb7waf/petahhh_whats_the_joke_here
Didn’t laugh like this for a long time (also see alternative endings below, some are even better)
Music Corner
Chicken Shack & Stan Webb – Strange Situations: The Stan Webb & Chicken Shack Indigo Sessions (2006)
https://tidal.com/album/10649408/u
Lori Lieberman – Truly (Live Album, 2022)
https://tidal.com/album/334857325/u
Eleanor McEvoy – Gimme Some Wine (2021)
https://tidal.com/album/197102659/u
Also see ‘Only a Woman’s Heart’
King Crimson – In the Court of the Crimson King (1969)
https://tidal.com/album/333602953/u
Especially: Epitaph
Ofir Atar – Colores Y Dolores (2020)
https://tidal.com/album/162672200/u
I noticed that I really love string instruments
Aphrodite’s Child – 666 (1972)
https://tidal.com/album/335495/u
From the early times of Vangelis. Especially: The Four Horsemen
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