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Cambridge Cheminformatics Newsletter, 21 March 2022

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.

Please note that our next Berlin Digital Science for Drug Discovery Meeting will take place on 5 May 2022 and our next Cambridge Cheminformatics Meeting on 1 June 2022; please keep this as a placeholder for now, details will follow shortly.


22 March 2022
InSilicoUK Virtual Clinical Trials Network launch

22 March 2022
Quantum Machine-Learning for Drug-like Molecules

29 March 2022
Geometric Deep Learning for Drug Binding Structure Prediction

5 April 2022
Sequential model optimization for combo-drug repurposing

21 April 2022
RSC CICAG Open-Source Tools for Chemistry: PDBe Knowledge Base

25/26 April 2022
Stanford Drug Discovery Symposium 2022

4 May 2022
Genomics England Research Summit

5 May 2022
Berlin Digital Science for Drug Discovery Meeting

12 May 2022
HIPS Symposium on pharmaceutical sciences devoted to infection research

19 May 2022
RSC CICAG Open-Source Tools for Chemistry: KLIFS Database

1 June 2022
Cambridge Cheminformatics Meeting

23 June 2022
RSC CICAG Open-Source Tools for Chemistry: Scoring of shape and ESP similarity

12-14 October 2022
11th RDKit UGM 2022



Lead Cheminformatics Scientist
Barcelona, Spain

Postdoc in deep learning (macrocyclic cell permeability)
Uppsala University and AstraZeneca
Uppsala, Sweden

PhD Studentship AI for Accelerated Chemical Discovery
Liverpool University and IBM Research
Liverpool, UK

Senior Cheminformatician
Cambridge, UK

Computational Toxicologist
Frankfurt, Germany

Senior Scientist – Computer Aided Drug Design (CADD)
Basel, Switzerland

Discovery Science Team Leader
Cambridge, UK

Computational Chemistry Drug Discovery Scientist
Stevenage, UK

PhD studentships, AI for Drug Discovery Doctoral Training Programme (UKRI-AIDD)
Queen Mary / ExScientia, SoseiHeptares, MSD
London, UK

Scientist Computational Chemistry
Copenhagen, Denmark

Scientist / Senior Scientist – Computational Chemistry
Dewpoint Therapeutics
Frankfurt, Germany

(Associate/Senior) Director, Computer Aided Drug Design
Ridgeline Discovery
Basel, Switzerland

Chair in Digital Chemistry
Bristol University
Bristol, UK

Head of Molecular Design
Wuppertal, Germany

Artificial Intelligence Researcher
Evry, France

Computational Chemist
Oss, The Netherlands

DevOps Engineer
Abingdon, UK

(Senior) Data Scientist – Cheminformatics
Cambridge, MA

Data Scientist, Computational Biology and Rx Creation
Cambridge, MA

Cheminformatics …

“PaRoutes is a framework for benchmarking multi-step retrosynthesis methods, i.e. route predictions”

“The GT4SD (Generative Toolkit for Scientific Discovery) is an open-source platform to accelerate hypothesis generation in the scientific discovery process. It provides a library for making state-of-the-art generative AI models easier to use.”

… beyond Cheminformatics …

“Deep Learning Is Hitting a Wall”
(Or is it? Also see discussions on

“Machine Learning vs Statistics”
A (non-)debate

… and clearly beyond Cheminformatics

Bloodywood – Machi Bhasad, and Aaj
(Indian folk/metal… and pretty good I think!)

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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