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Cambridge Cheminformatics Newsletter, 19 November 2021

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 24 November 2021 at 4pm UK time, with details given below:

Events (generally online and free)

24 November 2021
Cambridge Cheminformatics Network Meeting


Measuring the “Immeasurable”: Evaluating the Predictive Validity of Models in Drug R&D
Jack Scannell, JW Scannell Analytics Ltd. and the University of Edinburgh

Machine learning models for predicting human in vivo PK parameters using chemical structure and dose
Anton Martinsson, AstraZeneca

MAYGEN: an open-source chemical structure generator
Mehmet Aziz Yirik, Jena University

Registration open via Zoom:

24 November 2021
The Universal Digital Twin – accessing the world of chemistry

25 November 2021
Berlin Digital Science for Drug Discovery Meeting


“The (R)evolution of Drug Discovery – From Intuition to (Data) Science”
Nikolaus Stiefl, Novartis

“Driving Lead Optimisation With BRADSHAW”
Ian Wall, GSK

Registration open via Zoom:

1 December 2021
Chemical Space Exploration and
The hyperparameter optimisation of graph neural networks for molecular property prediction

1 December 2021
Pistoia Alliance/QED-C/QuPharm/QPARC Quantum Computing Community Summit

1/2 February 2022
1st Nordic Conference on Computational Chemistry 2022


Lecturer in Machine Learning for Chemistry
University of York
York, UK

Research Assistant/Associate in Machine Learning for Molecular Design
University of Cambridge
Cambridge, UK

Director Digital Life Sciences, Computational Chemist, DevOp (and others)
Berlin, Germany

Postdoctoral Fellow: Artificial Intelligence in Drug Development
San Francisco, CA

Lead Scientist – Cheminformatics
Medicines Discovery Catapult
Cheshire, UK

Associate Director Imaging AI, Data Scientists, and others
Cambridge, UK and other locations

AstraZeneca Postdoc Programme (50 openings, various in the data/AI field)
Cambridge, UK, Molndal, Sweden, and others

Data Scientist/Computational Biologist
University of Salzburg
Salzburg, Austria

Principal Information Research Scientist
Novo Nordisk
Bagsvaerd, Denmark

QSAR Modellers
Bracknell, UK

Senior Drug Hunter, Data Architect, Data Scientist (and others)
Paris, France

PhD, Postdoc positions – deep learning for molecular simulations
University Pompeu Fabra
Barcelona, Spain

ChEMBL Drug Data and Project Leader
Hinxton, UK

Senior Scientist, Data Scientist Biologics
EMD Serono
Billerica, MA

Postdoc Antiviral Discovery Informatics
Rockville, MD


Similarity Search and Some Cool Pandas Tricks

eTransafe Open Innovation Modelling Challenge

Reinforcement learning with docking score

TorchDrug: A Drug Discovery Platform in PyTorch

VTX – a high-performance molecular visualization software

… beyond cheminformatics…

“From global to local MDI variable importances for random forests and when they are Shapley values”
(It is always interesting if concepts that are different on the surface converge)

… and clearly beyond cheminformatics

“You and Your Research” (by Richard Hamming)
(Very honest talk about ‘great scientists’, and the trade-offs which individual choices involve in life)

Capitalism is killing the planet – it’s time to stop buying into our own destruction
(Including a discussion to what extent social media and trivialities distract us from what really matters on this planet)

‘Success Addicts’ Choose Being Special Over Being Happy
(As the title says)

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

Best wishes,

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