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Cambridge Cheminformatics Newsletter, 14 October 2022

Dear All,

I would like to circulate some current Cheminformatics- (and related) news to everyone as follows.

In particular I would like to point out our next Berlin Digital Science for Drug Discovery Seminar which will take place on 19 October 2022 (Wednesday next week!) – please see (and below) for details, and we look forward to welcoming you at this event.

If you have information from your side for distribution please just let me know, and I am very happy to include it on the next occasion.

So here we go…


19 October 2022
Berlin Digital Science for Drug Discovery Seminar
Virtual Event


De Novo Design 2.0: Challenges and Opportunities
Nadine Schneider, Novartis

Simulation and Machine Learning as Complementary Tools for Drug Design
Matteo Aldeghi, Google Research

Registration Open via Zoom:

19/26 October and 2 November 2022
Biodata and AI in Drug Discovery Webinar 1: AI and machine learning for drug development
Virtual Event

20 October 2022
Perspectives on Generative Chemistry — Potential and Reality
Virtual Event

2 November 2022
Cambridge New Therapeutics Forum (CamNTF) Meeting
Cambridge, UK

8 November 2022
UK QSAR Autumn 2022 Meeting
London, UK

16/17 November 2022
Neo4j Nodes 2022
Virtual Event

24/25 November 2022
Virtual School of Chemoinformatics in Latinamerica
Virtual Event

25 November 2022
Young Modellers’ Forum 2022
Oxford, UK

2 December 2022
NeurIPS Workshop on Gaussian Processes, Spatiotemporal Modeling, and Decision-making Systems
Virtual Event

15-17 December 2022
8th International BAU Drug Design Congress 2022
Istanbul, Turkey


Senior Research and Data Scientist, AI and Cheminformatics Solutions
Darmstadt, Germany

Postdoc: Quantum Mechanical Descriptors for Pharmaceutical Molecular Property Prediction
University of Luxemburg

Cheminformatician, Cloud/Data Engineer, Others
PangeAI, part of Pangea Botanica
London, UK or Berlin, Germany

Associate Principal Scientist / Senior Research Scientist – Computational Chemistry
Gothenburg, Sweden

Senior Scientist/Associate Director, Computational Chemistry
ROME Therapeutics
United States (Remote)

Cheminformatics 3-6 Months Paid Internship (MSc or PhD level) – Predicting Covalent Drugs and Their Targets
Dunad Therapeutics
Cambridge, UK / Remote UK

Post Doc Position in Computer-Aided Drug Design
CHT Genoa
Genoa, Italy

Postdoc Artificial Intelligence/Pharmacogenomics
Amsterdam UMC
Amsterdam, The Netherlands

Postdoctoral Fellowship – Protein Science Machine Learning
Cambridge, UK

As a follow-up to our last meeting where James was presenting: If you have any questions relating to hiring, making a career move or would just like a general discussion about the market and opportunities in AI/ML Drug Discovery focused biotechs then please contact james.thompson[]


1st EUOS/SLAS Joint Challenge: Compound Solubility

“Datamol is an elegant, rdkit-powered python library to perform computational tasks on molecules”

3rd In Silico Toxicology Conference 2022 – Recordings Now Online

“DiffDock, new non-Euclidean diffusion for molecular docking”

“Do Current Multi-Task Optimization Methods in Deep Learning Even Help? Nope.”

“EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation”

… beyond Cheminformatics …

State of AI Report 2022

Is there evidence for exponential quantum advantage in quantum chemistry?
“We conclude that evidence for such an advantage across chemical space [for ground-state energy estimation] has yet to be found.”

Biopharmaceutical R&D outsourcing: Short-term gain for long-term pain?
Or: How to position your start-up

Association of Research and Development Investments With Treatment Costs for New Drugs Approved From 2009 to 2018
Research costs seem to be an insufficient justification for high drug prices

Statistical Modeling: The Two Cultures
by Leo Breiman

No, AI probably won’t revolutionize drug development
The tide is … turning?

Algorithms for Decision Making
by Kochenderfer/Wheeler/Wray

AlphaTensor discovers more efficient ways of matrix multiplication

… but maybe stability of the algorithm matters as well in practice?

… and clearly beyond Cheminformatics

Novel key trend in -omics data
We still need the appropriate ontologies in this field though

Were you a ‘parentified child’? What happens when children have to behave like adults

Being a child was probably easy for only few of us; luckily life tends to get easier when you get older

If you miss Britain… this will give you a proper dose of it again!

“Es regnet Bier”, by Haematom
“It’s raining beer” – probably one of the most ‘eclectic’ music videos I have come across yet

Nusrat Fateh Ali Khan x Andre Antunes
Pakistani Folk Song/Metal Cross-Over

The impact of coffee subtypes on incident cardiovascular disease, arrhythmias, and mortality: long-term outcomes from the UK Biobank
Make sure to have at least 2-3 cups of coffee every day (but better actually 4-5 if you wish to reduce your arrhythmia risk in particular)!

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 and have a good weekend everyone,


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