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Cambridge Cheminformatics Newsletter, 21 December 2020

Dear All,

I would like to circulate some recent Cheminformatics (and related) news to everyone as follows:

Events (times where given are UK time; generally online and free)

22 December 2020, 4pm
“Looking back at Cheminformatics and ChEMBL”
Talk by Andrew Dalke

13 January 2021, 4pm
Gateway to Translation (G2T) webinar: Evaluating the Utility of Machine Learning and AI in Antibiotic Drug Discovery

14 January 2021
Symposium Molecular Machine Learning (MML) 2021

3 February 2021, 2pm
AI3SD Winter Seminar Series: Graphs, Networks & Molecules

10 February 2021, 4pm
Cambridge Cheminformatics Meeting
Registration open!

“KLIFS: making kinase structures work”
Albert Kooistra, Copenhagen University

“Reverse Fingerprints. Application to Structural Motif Detection, Atomic Activity, and building Pharmacophore Queries”
Andrew Henry, Chemical Computing Group

“Mixtures InChI (MInChI): an open machine-readable format for representing mixed substances”
Alex Clark, Collaborative Drug Discovery

12 February 2021
Young Modellers’ Forum 2021

5-16 April 2021
Spring 2021 Virtual ACS Meeting
“Machine Learning and AI Techniques in Drug Discovery”
“AI meets Cheminformatics”
(and other sessions, please see website)
Call for papers open until 19 January 2021

7-10 June 2020
QSAR 2021: From QSAR to New Approach Methodologies (NAMs)
Call for papers open until 30 January 2021



Team Lead – Computational Chemistry
CRUK Beatson Institute for Cancer Research

Computational Toxicologist / Data Analyst

CADD Senior Scientist

Computational Scientist

Cheminformatics Scientist, Senior Computational Systems Biologist (and others)

Protein Informatician

Senior Data Scientist / Informatician

Lecturer in Chemoinformatics
Sheffield University

Head of Data Science
The Brain Tumor Charity


Master’s Trainee in Cheminformatics
Toulouse, France

Bioinformatics/Data Scientist
ScreeningPort/Fraunhofer Institute
Hamburg, Germany

Computational Modelling Expert
Darmstadt, Germany

Prof. Peter Kolb of Marburg University is looking for postdocs to launch their independent career supported by an AI-specific call of the Emmy Noether program. Compatibility with Prof. Kolb’s own topics (computational design of GPCR ligands) is desirable. Interested candidates can contact Peter at


Data Scientist/Computational Toxicologist Safety Assessment
San Francisco, Californa


UK QSAR Meeting 15 October 2020 – Recordings now available

Blog recommendation: Cheminformatics 2.0 (by Alex Clark)

… beyond Cheminformatics ….

AlphaFold2 @ CASP14: “It feels like one’s child has left home.” (by Mohammed AlQuraishi)
(comments on the recent success of AlphaFold2)

… and certainly beyond Cheminformatics

Given it’s this time of the year again, here comes my favourite song for the ‘Festive Season’, ‘Christmas In Hollis’ by Run-D.M.C.:

And finally a personal announcement: My family and I will soon be moving back to Berlin, at the end of January next year. For me this means moving ‘home’, after 20 years abroad – in Ireland, the UK, the US, the Netherlands, and most recently in the UK for a second time. I will retain a part-time position with Cambridge University for several years to come, in order for my current group members to finish their degrees properly, as well as to continue research collaborations. I would like to thank everyone for the excellent time I was allowed to have in Cambridge and which I am truly grateful for. Whether you are based in Cambridge or Berlin (or also elsewhere), please just get in touch if you would like to discuss science (or anything else) – and from February onwards also if the future brings you to Berlin, I would be very happy to show you around town.

Have a good Christmas/New Year break, and talk to you again in 2021!

Best wishes,

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