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Cambridge Cheminformatics Newsletter, 17 September 2022

Dear All,

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

In particular I would like to point out the 3rd In Silico Toxicology Conference on 29 September 2022, which will be held fully virtually ( and which is free to attend and open to all. We already have more than 600 people registered but a few places remain and we hope to add live streaming on Youtube beyond that – please distribute to your contacts who might be interested as well, and hope to see you there!

Our next Berlin Digital Science for Drug Discovery Seminar has now also been scheduled, for 19 October 2022, and the programme is available as well – please see for details, and we equally welcome you to join us at this event.

If you have information from your side for distribution please just let me know, and I am very happy to include it on the next occasion.

So here we go…


27 September 2022
Molecule2Medicine Webinar Series: AI in Drug Discovery: Successes, Opportunities and Pitfalls
Virtual Event

29 September 2022
3rd In Silico Toxicology Conference
Virtual Event

18 October 2022
Open Targets: Pharmacogenomics in Drug Discovery Online Workshop
Virtual Event

19 October 2022
Digital Science for Drug Discovery Meeting
Virtual Event

24 October 2022
Broad Institute Machine Learning in Drug Discovery Symposium
Hybrid Event – Cambridge, MA and Online

27 October 2022
Netherlands Society on Biomolecular Modelling Fall Meeting
Brussels, Belgium

31 October/1 November 2022
PhysChem 2022 (PCF2022) – New Modalities: Therapeutic Opportunities for Challenging Biological Targets
Basel, Switzerland

14-16 November 2022
KNIME Fall Summit 2022
Hybrid Event – Austin, TX and Online

28 November 2022
Critical Assessment of Molecular Machine Learning Workshop
Virtual Event


Group Leader – Computational Chemistry
Cancer Research UK (CRUK)
Cambridge, UK

Postdoc: ML/AI in Drug Design
Chalmers University
Gothenburg, Sweden

Postdoctor in Computational Chemistry
Uppsala University
Uppsala, Sweden

Machine Learning Scientist, Hit Optimization
Cambridge, MA

Computational Chemist, Drug Hunter, Data Scientist, Cloud/ML Engineer(s), and others
Paris, France

Postdoctoral Researcher in Chemical Data Sciences
Zurich, Switzerland

Positions in Structure-Based Drug Design, AI, Bioinformatics, and others
Cambridge, UK

Research Fellow, Olfaction Cheminformatics
University of Hertfordshire
Hatfield, UK

Machine Learning Engineer, AI Scientist, Molecular Dynamics Expert, and others
Cambridge, UK or Gothenburg, Sweden

Postdoctoral Researchers: Machine Learning for Small Molecule Drug Discovery and Immunoinformatics
University of Oxford
Oxford, UK

Computational Scientist Industrial Placement, UK 2023
Stevenage, UK


“Here we present the first 3D pretrain-powered binding pose prediction, Uni-Mol Docking.[…] Besides binding pose prediction, Uni-Mol also achieves SOTA in various tasks, such as molecular property prediction and molecular conformation generation.”
Next needs to come translation to practice

… beyond Cheminformatics …

“Galaxy SynBioCAD is an open access Galaxy workflow environment to design and build different metabolic routes for the production of a compound of interest.”
Excellent accessibility of rather complex underlying tools

How (Not) to Generate a Highly Predictive Biomarker Panel Using Machine Learning
Proteomics discovers nested cross-validation

Whitesides’ Group: Writing a Paper
Focus on synthesis, but transferable to other areas

Think Biologically, Act Chemically
Some philosophical underpinning for our daily life

A Future History of Biomedical Progress
Very broad coverage of topics

Laid off by Big Tech? Big Pharma wants you
Waves go one way, until they go the other

… and clearly beyond Cheminformatics

Important information from the UK Government
Good to know, isn’t it

Viral Post Generator
In case you need some inspiration for your next LinkedIn post

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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