Cambridge Cheminformatics Newsletter, 26 October 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)

27 October 2021 (and subsequent dates)
AI3SD Autumn Seminar Series

27 October 2021 (and subsequent dates)
ChemAxon Cheminfo Stories 2021

4 November 2021 (and subsequent dates)
Omics in Drug Discovery – Webinar series

4 November 2021
KNIME Data Talks – R&D in Life Sciences

24 November 2021
Cambridge Cheminformatics Meeting (registration open)


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

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

Third slot is still open – please let me know if you would like to present!

13 December 2021
ELLIS Machine Learning for Molecule Discovery Workshop

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


Post Doc – Preclinical PK/PD Modelling and Simulation
Biberach, Germany

Juniorprofessur Theoretische Chemie/Assistant Professor Theoretical Chemistry
Kiel University
Kiel, Germany

Digital Data Strategy Leader
Princeton, NJ

Director, AI Computational Chemistry; Cheminformatician (and others)
Cambridge, UK

Research Scientist/Engineer – Machine Learning to Model Biomolecules
Berlin, Germany–machine-learning-to-model-biomolecules-m-f-d–SF472741_en_US

Computational Toxicologist in Genetic Toxicology
Berlin, Germany

Postdoctoral Researcher, Cheminformatics
Vienna University
Vienna, Austria

Application Scientist, Devops Engineer, Cheminformatician/C++ Developer
Munich, Germany or Glasgow, Scotland

Cheminformaticians (Molecular Descriptors/Databases), VP Technology, Knowledge Graph Engineer
Berlin, Germany

Postdoc Positions – Tool Development for Peptide Therapeutics
University of Warsaw
Warsaw, Poland

Group Leader, Structural Biology
Bicycle Therapeutics
Cambridge, UK

Computational Chemist, Drug Discovery Data Scientist (and others)
Charm Therapeutics
London, UK

Data and Informatics Specialist, Head of Data Quality and Data Governance
Bracknell, UK

Research Associate in Machine Learning and Reaction Modelling
University of Bath
Bath, UK

Senior Informatics Scientist
Sygnature Discovery
Nottingham, UK

Head of Cheminformatics
New York, NY

Computational Chemist
Relay Therapeutics
Cambridge, MA

Data Scientist Chemometrics/Cheminformatics
Kaiseraugst, Switzerland

Sharnbrook, UK

Associate Professor of Drug-related Data Science
Copenhagen University
Copenhagen, Denmark


An introduction to cheminformatics, data analysis and machine learning
By Pat Walters (part of the RSC CICAG Open Chemical Sciences workshop series)

Molecular Docking with Open Access Software
(Blog post/article with GitHub repository by Chris Swain, et al.)

Practical Cheminformatics – The Directory (by Pat Walters)

Cambridge Cheminformatics Meeting, 1 September 2021 – recording now online!
“Computational Prediction of Allosteric Sites in GPCRs” by Irina Tikhonova and
“DECIMER: Deep Learning for Chemical Image Recognition” by Chris Steinbeck

Digital Science for Drug Discovery, 9 September 2021 – recording online!
“Single-sequence structure prediction in a post-AlphaFold2 world” by Mohammed AlQuraishi
“Challenges and Opportunities for Machine Learning in Drug Discovery” by Pat Walters

JupyterDock – Docking with Autodock Vina, via the Jupyter Notebook

… beyond cheminformatics …

“It’s time to stop making t-SNE & UMAP plots.” (or is it?)
Twitter thread by Lior Pachter, also read comments for further discussion

Fifteen quick tips for success with HPC, i.e., responsibly BASHing that Linux cluster

Computational Toxicology Newsletter

… and really beyond Cheminformatics

We all play the status game, but who are the real winners?

The Best Time-Management Advice Is Depressing But Liberating

Ana Vidovic – Classical Guitar Concert

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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