Cambridge Cheminformatics Newsletter, 20 February 2022

Dear All,

I would like to circulate some current Cheminformatics-(and related) news to everyone as follows โ€“ 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. 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, with details to follow shortly.

Events (generally online if no geographical location given)

22 February 2022
Scalable Geometric Deep Learning on Molecular Graphs

22 February 2022
The Chemical Biology Consortium Sweden (CBCS)- Project examples and lessons learned from more than 10 years of operations

23/24 February 2022
Increasing confidence in New Approach Methodologies for regulatory decision-making

24 February 2022
AI faces its moment of truth

25 February 2022
Insight on containerization from the Crystallographic Information Management System at EMBL Grenoble

26 February 2022
1st Cambridge AI in Drug Discovery Conference

1 March 2022
AI for molecule synthesis and reaction prediction

8 March 2022
EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

5 May 2022
Berlin Digital Sciences for Drug Discovery Symposium (save the date, details coming)

1 June 2022
Cambridge Cheminformatics Meeting (save the date, details coming)

28 June 2022
Milner Therapeutics Symposium 2022
Cambridge, UK and Online

1/2 September 2022
5th Artificial Intelligence in Chemistry Symposium
(poster abstract submission open until 24 March 2022)

26-30 September 2022
23rd EuroQSAR
Heidelberg, Germany

24-26 August 2022
The 11th Symposium on Conformal and Probabilistic Prediction with Applications (COPA 2022)
Brighton, UK


Research Assistant/Postdoc in Bioinformatics/Cheminformatics/Database development
University of Copenhagen

Copenhagen, Denmark

Director, Head of CADD / Computational Chemistry
Basel, Switzerland

Cheminformatics Scientist, ADME
San Francisco, CA

Biomolecular Modeler
Nostrum Biodiscovery
Barcelona, spain

Data Scientist, Synthesis Analytics AI
Spring House, PA, or Beerse, Belgium or La Jolla, CA

Postdoctoral position on machine learning in quantum chemistry
University Pompeu Fabra
Barcelona, Spain

Scientific Developer
Paris, France

Data Scientist in Computational Chemistry, Pharmaceutical Sciences (and other positions)
Gothenburg, Sweden; or Cambridge or Macclesfield, UK

Data Scientist, Molecular Modeller, Developers (and others)
Barcelona, Spain

Research Fellows / Senior Research Fellows in Computational Cancer Biology
London, UK

Various Bioinformatics roles, Product Manager Open Targets, and others
Hinxton, UK

Lead Scientist – Cheminformatics
Medicines Discovery Catapult
Alderley, UK

Research Scientist Digital Toxicology
Hamburg, Germany

Data Analyst Life Sciences, Scientific Programmer (and others)
Cambridge, UK

(Senior) Scientist Machine Learning in Drug Design
InterAx Biotech
Switzerland (or remote)

Molecular Modeller Specialist
Drug Discovery Unit, Dundee
Dundee, UK

Postdoctoral Researcher in Cheminformatics
Karolinska Institute
Stockholm, Sweden


AstraZeneca releases ChemicalX
“ChemicalX is a deep learning library for drug-drug interaction, polypharmacy side effect, and synergy prediction”

NeurIPS talks of “Machine Learning in Structural Biology” workshop (held 13 December 2021) are now available online

RelationTx are releasing pyrelational
“The pyrelational package offers a flexible workflow to enable active learning with as little change to the models and datasets as possible.”

OpenCADD-KLIFS: A Python package to fetch kinase data from the KLIFS database
As it says in the title

“AI in small-molecule drug discovery: a coming wave?” (Analysis in Nature Reviews Drug Discovery)
Might be a bit too positive though IMO – quite little exploration in chemical and biological space, and huge input (funding) did at least not _yet_ really translate into output (clinical successes). Let’s see.

… beyond Cheminformatics …

Computational Toxicology Newsletter – Issue #3
Of possible interest if you work in the computational toxicology/safety area

… and clearly beyond Cheminformatics

No, itโ€™s not The Incentives, itโ€™s you
On individual responsibility, here related to scientific publishing

How Living Abroad Helps You Develop a Clearer Sense of Self
Beware of the trade-off though… ‘home’ may become a bit of an abstract concept after a while

Don’t Believe The Hype – Public Enemy
Obviously written in a different context, but somehow I feel it’s time for the song again… and otherwise it’s just a classic anyway

I believe this is all from my side for now โ€“ 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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