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Cambridge Cheminformatics Newsletter, 24 January 2022

Dear All,

I would like to circulate some current Cheminformatics- (and related) news to everyone as follows – please note that our next Cambridge Cheminformatics Meeting will take place on 2 February, and the Berlin Digital Science for Drug Discovery Meeting on 17 February 2022 (both on Zoom), with details listed below.

Events (generally online if no geographical location given)

2 February 2022
Cambridge Cheminformatics Network Meeting

Registration open via Zoom:

From Integrated Laboratories to Orchestrated Laboratories – Opportunities and Options for Incremental Automation
Charly Coulon, INVITE

Predicting Small Molecule Binding to Protein Structures and Molecular Condensates
Kadi Liis Saar, University of Cambridge

Cell Painting Readouts Enable Phenotypic Profiling and Safety Prediction of PROTACs
Marianna Trapotsi, AstraZeneca and University of Cambridge

17 February 2022
Berlin Digital Science for Drug Discovery Meeting

Registration open via Zoom:

An Introduction to Explainable Artificial Intelligence for Small Molecules
Floriane Montanari, Bayer

Deep Learning Methods for Chemical Reactivity
Günter Klambauer, Linz University

24 February 2022
Biologics by Design 2022

28 February 2022
New Perspectives on Macrocycles for Drug Discovery

29 March 2022
Second Conference in “Data Driven Chemical Synthesis and Catalysis”

8-10 May 2022 / 11-12 May 2022
17th German Conference on Cheminformatics and EuroSAMPL Satellite Workshop
Garmisch-Partenkirchen, Germany

12-16 June 2022
International Conference on Chemical Structures
Noordwijkerhout, The Netherlands

4-28 July 2022
Introduction to Pharmacokinetic and Pharmacodynamic Analysis


ChemInformatics Scientist
Model Medicines
Amsterdam, The Netherlands

Computational Chemist, Principal Scientist Cheminformatics, and others
Treeline Bio
San Diego/CA or Watertown/MA

Computational Chemist
Cambridge area, UK

Group Leader, In Silico Medicinal Chemistry
Institute of Cancer Research
London, UK

Discovery Scientist, Discovery Team Leader, and others
Cambridge area, UK

Cheminformatics Developers
Bishop’s Stortford, UK

Computational Chemist
Charnwood Molecular
Loughborough, UK

Informatics Scientist, System Application Specialist (and others)
Cambridge, UK

Postdoc Position: Generative Modelling for Lead Optimization
University of Pittsburgh
Pittsburgh, PA

Associate Director of Data, Data Analyst (and others)
Cambridge, UK

Senior Cheminformatician Natural Product Drug Discovery
Terra Lumina
Berlin, DE

Chemoinformatician, Bioinformatician (and others)
Transition Bio
Cambridge/MA or Cambridge/UK

DevOps Engineer, Application Support Engineer
Cambridge, UK

Computational Chemist
Bicycle Therapeutics
Cambridge, UK


Useful RDKit Utilities (by Pat Walters)

The Beginnings of the SD format (by Andrew Dalke)

Leveraging nonstructural data to predict structures and affinities of protein–ligand complexes (by Ron Dror et al.)

RSC CICAG Winter Newsletter

… beyond Cheminformatics …

Writing a scientific article: A step-by-step guide for beginners

Too many AI researchers think real-world problems are not relevant
(A bit of practical focus would probably also help the application of AI in drug discovery)

The AI Challenge in Drug Discovery: What is “Truth”?
(On the problems of AI, and data, in drug discovery)

“Biokeanos is a biomedical database catalogue and discovery tool for the age of AI and the exponential information growth.”

… and clearly beyond Cheminformatics

Life after a great leap: lessons from people who dropped everything in search of happiness
(… sometimes it’s just time for change)

Church’s Theory of Social Class in Education
(On education, social class, and the future of education)

(Quite impressive images of our brain)

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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