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Cambridge Cheminformatics Newsletter, 3 January 2022

Dear All,

I would like to circulate some current Cheminformatics- (and related) news to everyone as follows – please note that our next Cambridge Cheminformatics Meeting will take place on 2 February, and the Berlin Digital Science for Drug Discovery Meeting on 17 February 2022 (both on Zoom), and the programme will be circulated shortly.


13 January 2022
Symposium Molecular Machine Learning (MML) 2022

2 February 2022
Cambridge Cheminformatics Meeting

17 February 2022
Berlin Digital Science for Drug Discovery Meeting

23 February 2022
Pistoia Alliance AI/ML Webinar: Combining Robotics and Machine Learning for Accelerated Drug Discovery

1-3 March 2022
AI3SD Network+ Conference 2022
Chilworth Manor

27 June – 1 July 2022
8th Strasbourg Summer School in Chemoinformatics


(Senior) Scientist / Computational Chemist
Cracow, Poland

Director Computational Chemistry
Oxford, UK–Computational-Chemistry–Data—Computational-Sciences—Oxford_REQ-13483

Assistant or Associate Professor in Pharmaceutical Data Science
Utrecht University
Utrecht, The Netherlands

Principal Scientist in Computational Chemistry
Budapest, Hungary

Group Leader / Scientist Founder and Postdoc / Scientist Co-Founder Positions
Smart AI to Advance Clinical Trial Readiness of Drug Candidates

Rehovot, Israel

PhD Studentship “Developing in silico approaches for compound optimisation in Drug Discovery: targeting polypharmacology using Artifical Intelligence”
Dundee, UK

Python Developer, ML Scientist, DevOps, and others
Cambridge, UK

Executive Editor, Chemistry Data & Databases
Royal Society of Chemistry
Cambridge, UK

PhD Studentships “Machine Learning and Reaction Modelling: A Synergistic Approach to Rapid Reactivity Prediction” and “Understanding the Impact of Pollutants on Aquatic Life: Machine Learning, Synthesis and Transport Mechanisms”
Bath University
Bath, UK

Cheminformatics Scientist, Drug Design Design Director, Computational Chemist, and others
Genhouse Bio
Suzhou, China

Computational Chemist / Physicist
Ludwigshafen, Germany

Theoretical Chemist / Senior Developer Quantum Computing
Leverkusen, Germany

Data Solution Architect
Berlin, Germany

Cheminformatics …

Drugit / Foldit Drug Design “Small Molecule Puzzles”
“Small Molecule Drug Design has been brought to Foldit”

Comparing a MacBook Pro Apple M1 max with Intel MacBookPro for Cheminformatics/CompChem
The new Apple chips seem to be quite powerful – here Chris Swain’s benchmark in the cheminformatics area

CACHE Challenges to predict small molecules (hits) that bind to disease-associated protein targets
“Predict hits for the WD40 repeat (WDR) domain of LRRK2, a Parkinson’s Disease target” (application deadline 31 January 2022)

Comprehensive assessment of deep generative architectures for de novo drug design
Physchem properties seem to work better, chemistry less so

… beyond Cheminformatics …

Digital medicine and the curse of dimensionality
(My favourite figure of the article is clearly figure 4…)

… and certainly beyond cheminformatics

Ideas That Changed My Life, by Morgan Housel
“Your personal experiences make up maybe 0.00000001% of what’s happened in the world but maybe 80% of how you think the world works.” (and others)

Universal Laws of the World, by Morgan Housel
Such as: “Communication usually fails, except by accident.”

Congratulations to…
… basically all of us, for everything (scroll through comments below original post)

“Your attention didn’t collapse. It was stolen”
(sometimes… less it just more)

“Life is wonderful” by Jason Mraz
(feels a bit unusual to circulate a song with this title right now, but maybe that just makes it even more relevant)

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 for 2022 everyone,

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