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Cambridge Cheminformatics Newsletter, 27 January 2021

Dear All,

I would like to circulate some recent cheminformatics (and related) news to everyone as follows – please note in particular that our next Cambridge Cheminformatics Meeting (free and open to all) will take place on 10 February, for details please see below.

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

3 February 2021, 2-4.45pm
Graphs, Networks & Molecules

10 February 2021, 4-6pm
Cambridge Cheminformatics Network Meeting
Next dates and further information:

“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

10 February 2021, 2-4.45pm
AI3SD Winter Seminar Series: Semantic Web Technologies in Chemistry

12 February 2021 (all day)
Young Modellers’ Forum 2021

15/16 February 2021
Modelling Biological Systems: An International Perspective

16 February 2021, 3-4.30pm
Covalent ligand discovery and chemical probes for challenging targets

23/24 February 2021 (all day)
Therapeutic Innovation for the New Decade (ELRIG event)



Data Scientists, Computational Biologists (and others)
Transition Bio

Team Leader Computational Chemistry

PhD Studentship: Machine Learning for Reaction Design
Bath University

Computational Chemists (various levels)

Sustaining Innovation Postdoctoral Research Associate (AI/Fragment-Based Drug Design)

Postdoctoral Fellowship: Machine Learning for Sustainable Chemistry
University of Nottingham


Senior/Principal Molecular Modeller
Romainville, France

PhD student positions in Life Science Informatics
Bonn University
Bonn, Germany

Postdoc/PhD positions – Phenotypic Compound Profiling/High-Content Imaging
Uppsala University
Uppsala, Sweden

Post Doc – Computational Peptide Design
Biberach, Germany

Postdoc – Machine Learning for Single-cell Genomics in Cancer Full-time
Heidelberg University Hospital
Heidelberg, Germany


Director Cheminformatics
Jnana Therapeutics

Computational Chemist
Terray Therapeutics


OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design
(around for a bit longer, but now officially published in a journal – ChemRxiv version at

Artificial intelligence in drug discovery: what is realistic, what are illusions? Part 1: Ways to make an impact, and why we are not there yet (Open Access)
(On why ‘AI in drug discovery’ is not easy when it comes to in vivo relevance… and to a good extent it’s due to the data we have available)

… beyond Cheminformatics ….

The Biotech Paradox of 2020: A Year In Review
(An excellent summary – personally I think it has even more to do with ‘cheap money’ though!)

… and certainly beyond Cheminformatics
(an essential guide to search algorithms)

I believe this is all from my side for now – if you would like to present at one of our next Cheminformatics Meetings, or have any other information for me to circulate, please just let me know, cheers!

Best wishes,

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