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Cambridge Cheminformatics Newsletter, 21 February 2023

Dear All,

I would like to circulate some current Cheminformatics- (and related) news to everyone as follows. 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!

So here we go…


28 February 2023
14th EFMC-YSN MedChemBioOnline: Successful Stories of Women in Science: Inspiring Career Path
Virtual Event

13-15 March 2023
35th Molecular Modeling Workshop 2023 (abstract submission open until 26 Feb!)
Erlangen, Germany

16 March, 15 June 2023
Berlin Modeler Stammtisch
Berlin, Germany

6 April 2023
Using molecular dynamics to produce an ensemble of protein conformations for more biologically relevant docking experiments
Virtual Event

16-20 April 2023
SCS Spring School on Digital Chemistry, Applied to Drug & Crop Protection Discovery
Les Diablerets, Switzerland

17-19 April 2023
KNIME Spring Summit 2023
Berlin, Germany and Virtual

24/25 April 2023
Stanford Drug Discovery Symposium 2023
Stanford, CA and Virtual

24 May 2023 – save the date!
Berlin Digital Science for Drug Discovery Seminar
Berlin, Germany and Virtual

7 June 2023 – save the date!
Cambridge Cheminformatics Meeting
Cambridge, UK and Virtual

19-23 June 2023
Bridging length scales with machine learning: from wavefunctions to thermodynamics
Berlin, Germany

4/5 September 2023
6th Artificial Intelligence in Chemistry Symposium (abstract submission open!)
Cambridge, UK

10-15 September 2023
EUROPIN Summer School on Drug Design
Vienna, Austria


(Senior) Machine Learning Scientist – Protein Design
Berlin, Germany

Computational Toxicologist
Franfkurt, Germany

Postdoc – Virtual Screening for DNA-Encoded Library Technology
Copenhagen, Denmark

Senior Cheminformatics Data Scientist
London, UK

Postdoc Software Engineering for Digital Chemical Robotics
University of Glasgow
Glasgow, UK

Postdoctoral Researchers in Hybrid Structure-Enabled ML for Drug Discovery
Berlin, Germany

PhD Studentships – Multi-target therapeutics, Phenotype-guided design, NLP, …
Chalmers University
Gothenburg, Sweden

Postdoc, PhD Studentship – Discovery of novel peptide-GPCR signalling systems across evolutionary domains


Generative Molecular Design – We Need to Raise the Bar
by Pat Walters – single (and often artificial) objectives are just now enough for generative design to have meaningful impact

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks
… related to the previous point; incorporating multiple objectives and physchem in optimization

“MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational discovery needs.”
Under development for more than 10 years now and quite comprehensive in functionality

Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?
Short answer: Yes for pocket detection, no for site-directed docking

The recording of the Cambridge Cheminformatics Meeting on 8 February is now online…

… as is the recording of the Berlin Digital Science for Drug Discovery meeting on 15 February:

… beyond cheminformatics …

Recursion ‘Download Day’ 2023
An overview of Recursion’s technology, projects, etc.

… and clearly beyond cheminformatics

Scientist, Chocolate Productivity
For those needing a real career change

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

Best wishes,


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