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Cambridge Cheminformatics Newsletter, 19 August 2021

Dear All,

I would like to circulate some current Cheminformatics (and related) news which has recently reached me to everyone as follows:


26 August 2021
“Characterising the unbound state of drug-like compounds”
Nicolas Foloppe, CCPBioSim Talk

1 September 2021
Cambridge Cheminformatics Meeting

“Computational Prediction of Allosteric Sites in GPCRs”
Irina Tikhonova, Queen’s University Belfast

“DECIMER: Deep Learning for Chemical Image Recognition”
Chris Steinbeck, University of Jena

“Probabilistic Random Forests for Target Prediction”
Marianna Trapotsi and Lewis Mervin
University of Cambridge and AstraZeneca

Registration open at

9 September 2021
Digital Science for Drug Discovery – A Berlin Seminar Series

“Single-sequence structure prediction in a post-AlphaFold2 world”
Mohammed AlQuraishi

“Challenges and Opportunities for Machine Learning in Drug Discovery”
Pat Walters, Relay Therapeutics

Registration open at:

27-28 September 2021
AI in Chemistry 2021

14 October 2021
UK QSAR Meeting
Call for Posters at
Registration open at


Associate Director Computational Chemistry, Digital Drug Development Sciences Experts
Biberach, Germany

Senior Bio-/Cheminformatician
Berlin, Germany

Computational Biology Research Group Leader
Institut Pasteur
Paris, France

Professor in Artificial Intelligence for Drug Discovery
TU Munich and Helmholtz Centre Munich
Munich, Germany

PhD student and Researcher in Computational Chemistry/Biology
Uppsala University

PhD Studentship Biomedical Knowledge Graphs
Sheffield University
Sheffield, UK

Data Scientist – Drug Design & Augmented Intelligence
Beerse, Belgium

Computational Chemist
Celeris Therapeutics
Graz, Austria

Cheminformatician, Computational Systems Biologist (and other positions)
Cambridge, UK

Cheminformatics and ML/AI expert
Lyon, France

ML Engineer (Chemistry)
Cracow, Poland

AI Engineer
Budapest, Hungary

Software Engineer, Biomedical AI
Berlin/Dresden/Hamburg/Munich/Home Office

Senior Computational Chemist – Team manager
Toulouse, France

Computational Structural Biologist
Cambridge, UK

Principal Data Scientist
USA (Various Locations)


“Molecular Anatomy”: a new multi-dimensional hierarchical scaffold analysis tool
A nice new approach to understand chemical scaffolds in datasets better

How to Predict Absolute Likelihoods of Ligand-Target Bioactivity, and How to Take Experimental Noise Into Account During Model Generation? An Interview With the Authors

… and beyond cheminformatics

TELFAR X LIBERIA – How Liberia changed Olympic fasion
Quite a beautiful read

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 Cheminformatics Meetings, please just let me know please, cheers!

Best wishes,

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