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Cambridge Cheminformatics Newsletter, 13 December 2022

Dear All,

A last newsletter for 2022 with some current Cheminformatics- (and related) news I would like to circulate to everyone in these turbulent times! 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.

I wish everyone a peaceful holiday period/Christmas time and all the best for 2023!

So here we go…


12 January 2023
Discngine Labs: Protein structure prediction – What’s next after AlphaFold?
Virtual Event

19 January 2023
5th International Mini-Symposium Molecular Machine Learning
Virtual Event

19-21 June 2023
Ninth Joint Sheffield Conference on Chemoinformatics – Call for Papers is out!
Sheffield, UK

Cambridge Cheminformatics Meetings – dates for 2023 have been set


Molecular Modeller
Espo or Turku, Finland

Senior CADD Scientist
Remote First / Cambridge, UK

Lecturer in Digital Chemistry
University of York
York, UK

Staff Scientist in Cheminformatics & Drug Design, Computational Lab Manager
Barcelona, Spain

Director/Senior Director, Computational Design
Treeline Biosciences
Watertown, MA

Quantum Computing Scientist
Boehringer Ingelheim
Ingelheim, Germany

Computational Surface Chemist
Veldhoven, The Netherlands

Principal Scientist, Cheminformatics
Berlin, Germany

Senior Computational Biologist
Shanghai, China

Postdoctoral Position in Molecular Modelling and Machine Learning
Paris, France

Computational Chemist
Barcelona, Spain

Senior and Principal Scientist, Computational Chemistry
Charm Therapeutics
Remote / Cambridge, UK

Professor for Artificial Intelligence in Chemistry and Chemical Biology
University of Dortmund
Dortmund, Germany

Computational Toxicologist
Stevenage, UK—Hertfordshire—Stevenage/Computational-Toxicologist_353567-1

PhD Positions – Reactivity Prediction and Design, Neural ODEs, Pollutants in Aquatic Life
Bath University
Bath, UK


LinChemIn: SynGraph. A data model and a toolkit to analyze and compare synthetic routes

Fragmenstein: Scaffold hopping between bound compounds by stitching them together like a reanimated corpse

Mining Ring Systems in Molecules for Fun and Profit
Blog post by Pat Walters

Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS

Dimorphite-DL – protonate compounds at specified pH
Not many other open source solutions around!

Cross-Site Cambridge/Oxford/Berlin Digital Drug Discovery and Cheminformatics Meeting, 30 November
Video Online (on Searching Ultra-Large Chemical Libraries; and Fragmenstein/Fragment-Based Drug Discovery)

BTS In Silico/Mechanistic Toxicology Workshop: Hands-on Modelling of Safety Data for Non-Experts – recording online
Seminar of the British Toxicology Society, aiming to bring toxicologists and computational modellers closer together for mutual benefit

… beyond Cheminformatics…

Machine Learning: The Great Stagnation
“Machine Learning PhD students are the new Investment Banking analysts, both seek optionality in their career choices but differ in superficial ways like preferring Meditation over Parties and Marijuana & Adderall over Alcohol and Cocaine.” Discuss!

VeLO, the first hyperparameter-free learned optimizer that outperforms hand-designed optimizers on real-world problems
The optimal optimizer then?

How to avoid machine learning pitfalls: a guide for academic researchers
For chemistry-specific aspects also see:

Writing a scientific article: A step-by-step guide for beginners

How complex systems fail
Quite universally applicable

EFMC Series on Hit Generation
Covers different readout types, fragment-based design, DELs, etc.

Valuation and Returns of Drug Development Companies: Lessons for Bioentrepreneurs and Investors

Publication-ready NN-architecture schematics

Biopharmaceutical R&D outsourcing: Short-term gain for long-term pain?
Bit theoretical, but still valid in many aspects

High-dimensional gene expression and morphology profiles of cells across 28,000 genetic and chemical perturbations

Broad Institute Machine Learning in Drug Discovery (MLinDD) Symposium 2022
Videos online

IFITM proteins assist cellular uptake of diverse linked chemotypes
How come your bitopic inhibitor works in vivo? Thank the IFITMs!

… and certainly beyond Cheminformatics

Molnupiravir is a very effective anti-Covid drug…
… when it comes to creating interesting new viral mutants

Are We Living Under ‘Technofeudalism’?
I’d guess so

Mental Illness Is Not in Your Head
It’s usually a bit more complex

70th Birthday Bhante Bodhidhamma’s Life story
From Pete from Manchester to Bhante in Burma

Give Your Ideas Some Legs: The Positive Effect of Walking on Creative Thinking

Irina Rimes – Depre El
I quite like that

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 Berlin Digital Science for Drug Discovery Meetings, please just let me know, cheers!

Best wishes,


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