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Cambridge Cheminformatics Newsletter, 22 July 2021

Dear All,

I would like to circulate some current Cheminformatics (and related) news which has recently reached me to everyone as follows:


13-20 August 2021
IUPAC CCCE 2021 World Chemistry Leadership Meeting
Impact of Artificial Intelligence on the Future of Chemistry

19 August 2021 (and subsequent monthly dates)
RSC CICAG Open Chemical Sciences Workshops

1 September 2021, 4pm UK
Cambridge Cheminformatics Meeting – speaker slot available, please let me know if you wish to present!
Program will be announced shortly, save the date

9 September 2021, 3pm UK/4pm Germany
Berlin Digital Science for Drug Discovery Meeting
Programme will be announced shortly, save the date

27 September – 1 October 2021
Eurotox 2021

14/15 October 2021
10th RDKit UGM

21 October 2021
DISCNGINE Digital Discovery Meet Up

22/23 November 2021
Virtual Winter Workshop: Multiscale modeling in materials science, chemistry, and biology

12-16 June 2022
12th International Conference on Chemical Structures



Sustaining Innovation Postdoctoral Research Associate
Cambridge, UK

Data Scientist, Bioinformatician, and others
Toulouse, France; Hamburg, Germany, and others–M-F-_REQ-03501

PK/PD Modeller
Stevenage, UK

Computational Chemist
Nijmegen, The Netherlands

Machine Learning Specialist
Cracow, Poland

Senior Scientist PK/PD Modeling in Drug Safety and DMPK
Ingelheim, Germany

CIFRE Associate Scientist – In silico Drug Design
Chilly-Mazarin, France

Senior Researcher – Deep Learning for Chemistry
Cambridge, UK

Post doctoral position Computational Chemistry
Eli Lilly
Madrid, Spain

Postdoc in Machine Learning for Structure-based Drug Design
Marseille University
Marseille, France

Discovery Data Manager, Computational Chemist/Cheminformatician, Senior Computational Chemist
Cambridge, UK

Senior Informatics Manager
University of Oxford
Oxford, UK

DevOps Engineer, Software Engineer, Postdoc Cheminformatics
Cambridge, UK

Cheminformatics Data Scientist
Cambridge Crystallographic Data Centre (CCDC)
Cambridge, UK

Data Scientist – Drug Design & Augmented Intelligence
Antwerp, Belgium

Postdoctoral Researcher, Chemical Data Scientist – DMTA Cycles
ETH Zurich
Zurich, Switzerland

Computational Chemist – Oligonucleotide Therapeutics
Gothenburg, Sweden

Senior/Principal Scientist – Molecular Modelling/Cheminformatics for Biologics
Malov, Denmark

PostDoc – Computational Chemistry
Ludwigshafen, Germany


Postdoc Cheminformatics
National Institute of Environmental Health Sciences (NIEHS)
Research Triangle Park, NC

Research Scientist, Computational Chemistry
Boston, MA–Computational-Chemistry_REQ-11459?shared_id=c10280a6-dc0d-4e56-bce0-e23bc4ced46a

Application Scientist
Boston, San Francisco, or San Diego, USA


NCATS Inxight: Drugs, a comprehensive portal for drug development information

Fingerprint similarity thresholds for database searches (by Greg Landrum)
(For the more historically minded, see also eg Table 5 in

Best practices in machine learning for chemistry
(time for some checks and balances)

Cambridge Cheminformatics Meeting, 2 June 2021 – Recording now online
“Pursuing a Prospective Perspective”, by Steven Kearnes
“Augmenting the drug design process with experimental protein-ligand interaction data”, Andreas Tosstorff
“DataFAIRy bioassays pilot project – lessons learned and future outlook”, Isabella Feierberg, Samantha Jeschonek and Nick Lynch, via the Pistoia Alliance

… beyond cheminformatics …

Rationality over fashion and hype in drug design
(the pendulum is swinging back a bit…)

How to spin your scientific research out of a university and into a startup
(excellent blog posts about spinning start-ups out of universities, and what to expect when building them)

Common pitfalls in preclinical cancer target validation
(do we really know what we think we know?)

How a Japanese cucumber farmer is using deep learning and TensorFlow
(it’s not all about drugs… but also about cucumbers)

“Die Reise von Wirkstoffen: Aufnahme, Verteilung und Metabolisierung” (Podcast on DMPK, by Bernd Rupp, in German)

... and certainly beyond cheminformatics

Fixing the crisis state of scientific evaluation (by Jonathan Tennant)

Games academics play and their consequences: how authorship, h-index and journal impact factors are shaping the future of academia

The Ideology of Sacrifice Conditioning Us Must End
(on our conditioning, and the world we form everyday through our actions)

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 Cheminformatics Meetings, please just let me know please, cheers!

Best wishes,

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