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Cambridge Cheminformatics Newsletter, 29 June 2022

Dear All,

I would like to circulate some current Cheminformatics- (and related) news to everyone as follows. If you have information from your side for distribution please just let me know, and I am happy to include it on the next occasion.

So here we go…


1/2 September 2022
5th RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry
Cambridge, UK

2/3 September 2022
1st International Conference on Drug Repurposing
Maastricht, The Netherlands

7 September 2022
Cambridge Cheminformatics Meeting
Hybrid Cambridge, UK/Online

18-21 September 2022
16th International Congress of Toxicology
Maastricht, The Netherlands

18/19 October 2022
Bio-IT World Europe
Berlin, Germany


Molecular Data Sciences – Principal Scientist
Vitry-sur-Seine, France

VP Modelling and Informatics, Senior Scientist Computational Chemistry, and Others
Charm Therapeutics
Cambridge and London, UK

Scientist – Data, QSAR Models and Adverse Outcome Pathways
Lhasa Limited
Leeds, UK

Cheminformaticians, Computational Chemists, Computational Systems Biologist, and others
Remote/Cambridge, UK

Postdoctoral fellowship in computational drug design
University of Antwerp
Antwerp, Belgium

Cheminformatics & Drug Design Scientist
Bellvitge Biomedical Research Institute – IDIBELL
Barcelona, Spain

Senior/Principal Scientist, Structural Biology
Ambagon Therapeutics
Eindhoven, The Netherlands

Molecular Modeler
Nostrum Biodiscovery
Barcelona, Spain

Computational Chemist/PostDoc Machine Learning for Chemical Synthesis Planning
Berlin, Germany–postdoc-machine-learning-for-chemical-synthesis-planning-m-f-d–SF642068_en_US

Cheminformatics Scientist
Stevenage, UK—Hertfordshire—Stevenage/Cheminformatics-Scientist_336642-1

Senior Research Associate – Machine Learning, Molecular Modeller
Cambridge, UK

Cheminformatics Data Scientist, Discovery Science Team Leader, Research and Applications Scientists, and Others
Cambridge Crystallographic Data Centre
Cambridge, UK

Senior Scientific Developer
Royston, UK


VSFlow: an open-source ligand-based virtual screening tool
By Paul Czodrowski and colleagues, based largely on RDKit

StarGazer: A Hybrid Intelligence Platform for Drug Target Prioritization and Digital Drug Repositioning Using Streamlit
Courtesy of AstraZeneca

Cambridge Cheminformatics Meeting, 8 June – Slides and Recording now Available
On efficient fingerprints, graphs, and free energy calculations

Chemfp 4.0 is out
Chemfp is an analytics package for cheminformatics fingerprints. It contains command-line tools and an extensive Python library for fingerprint generation, high-performance similarity search, diversity selection, and exploratory research.

Evaluation guidelines for machine learning tools in the chemical sciences
A review we recently co-authored to strive towards better assessment of AI/ML models in the chemical field

On the Frustration to Predict Binding Affinities from Protein–Ligand Structures with Deep Neural Networks
It should work better… but does it, really? An insightful paper by Didier Rognan and colleagues

Drug Structures, MedChem Structures Genius
If you have a few minutes… the best way to make a chemist happy is of course to look at some structures

AI in Drug Discovery Podcast
A recent podcast, by The Technology Partnership (TTP); with Sarah Morrow, Aaron Morris, and Andreas Bender

…beyond Cheminformatics…

A faithful but trainable PyTorch reproduction of DeepMind’s AlphaFold 2

The open database for university spinouts
Which terms did you get for your spin-out? Sharing data to improve upon the current state of affairs

Artificial Intelligence Meets Natural Stupidity
An article from 1976. Did things really move on since then though?

A model for learning strings is not a model of language
My algorithm is alive! (Or is it?)

Artificial intelligence is breaking patent law
The computer as an inventor – suggestions to development patent law further

Is MDPI a predatory publisher?
Publishing – where should I?

The ASA Statement on p-Values: Context, Process, and Purpose
Possibly read before but… likely worth a read again (and again)

It escaped me before, but … also TikTok are now entering AI for drug discovery
Tik tok tik… and here it is!

… and clearly beyond cheminformatics

“Jeff Dean spent enough money to feed a family of four for half a decade to get a 0.03% improvement on CIFAR-10.”
Discussion on Reddit about ML models, their performance and performance improvements, put into real-world context

UN Warns of ‘Total Societal Collapse’ Due to Breaching of Planetary Boundaries
So what will ‘The AI'(TM) do about it?

The man who built his own cathedral
What drives him? (And what drives you? And me?)

A New Explanation for the Mystery of Rasputin’s Survival of Cyanide Poisoning: Eating Raw Garlic
I can entirely relate to that – before I went to India the first time for a few months I ate lots of raw onions, ‘just to prepare myself’

They’re Made out of Meat
Me (and you?) too  

Rasta Love Feat. Ky-Mani Marley, Protoje/The Seven Year Itch
Really good. (OK, that’s a bit boring. But basically – it’s just really, really good.)

I believe this is all from my side for now – if you have any information for me to circulate, or wish to present at one of our next Cambridge Cheminformatics or Digital Science for Drug Discovery Meetings, please just let me know, cheers!

Best wishes,

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