Cambridge Cheminformatics Newsletter, 19 April 2021

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 June at 4pm UK time, with details to be announced shortly (please save the date for now):

Events (generally online and free)

19/20 April 2021
Stanford Drug Discovery Conference

21 April – 24 June 2021
Open-Source Tools for Chemistry Workshops
(Chemical Structure Standardization; Docking with GNINA; Advanced DataWarrior)

20-23 April 2021
Pistoia Alliance Conference: Collaborative R&D in Action

21 April 2021
AI3SD Winter Seminar Series: Targets

27 April 2021
UKQSAR & Chemoinformatics Society Spring Meeting 2021

29 April 2021
3rd International Mini-Symposium on Molecular Machine Learning 2021

30 April 2021
Transforming Digital Pathology

4-6 May 2021
Launching Drug Discovery from Huge Chemical Space

5 May 2021
Advances in Drug Discovery: From Human Genetic Signatures to Drug Targets

25/27 May 2021
Immuno-Oncology Xchange East Coast 2021

2 June 2021
Cambridge Cheminformatics Network Meeting

16/17 June 2021
Cresset UGM 2021

22 June 2021
Milner Therapeutics Symposium

28-30 July 2021
JuliaCon 2021

13-17 September 2021
EUROPIN Summer School on Drug Design
Vienna, Austria



PhD Studentship in AI-assisted Medicinal Chemistry
TU Eindhoven
Eindhoven, The Netherlands

Data Manager
ScreeningPort/Fraunhofer Institute for Translationale Medicine and Pharmacology
Hamburg, Germany

Research Fellow in Computational Chemistry
Southampton University
Southampton, UK

Senior Informatics Manager
Oxford University
Oxford, UK

Research Associate/Fellow in Computational Chemistry
University of Nottingham
Nottingham, UK

PhD Studentship “Machine learning for sustainable chemistry”
University of Nottingham
Nottingham, UK

Post-doctoral position in Computational Medicinal Chemistry
Istituto Italiano di Tecnologia
Genua, Italy

Postdoctoral Researcher in Analytical Environmental Cheminformatics
University of Luxemburg

Lecturer in Data Science/Chemoinformatics
Sheffield University
Sheffield, UK

Discovery Data Manager
Bicycle Therapeutics
Cambridge, UK

Bioinformatician, Scientific Programmer, DMPK Scientist (and others)
Cambridge, UK

Research Scientist (Drug discovery and machine learning)
London, UK

Head of Data Science
Royal Society of Chemistry (RSC)
Cambridge, UK

Senior Computational Chemist
Nottingham, UK

Principal Data Scientist, Data Scientist
Novo Nordisk
Malov, Denmark

Scientific Developer Cheminformatics
Ludwigshafen, Germany

Biomolecular Modeler
Nostrum Biodiscovery
Barcelona, Spain

Machine Learning Specialist
Cracow, Poland

Computational Chemist RNA Modelling
Toulouse, France

Computational Chemist
Oss, The Netherlands

Information Data Scientist – Patent Analysis & Chemistry Search
Wuppertal, Germany

Computational Chemist
Drug Discovery Unit (DDU), University of Dundee
Dundee, Scotland,1223345621


Associate Director of Data Science
Kenilworth, NJ—New-Jersey—Kenilworth/Global-Data-Science–Associate-Director-of-Data-Science_R75402

Computational Chemistry Lead
Cambridge, MA

Applied Computational Toxicologist
Upper Providence, PA, or Ware, UK


Chemotion – a free ELN/research data repository
(As the title says – managing lab data, a topic solved but not solved yet at the same time!)

Target predictions in the browser with RDKit MinimalLib (JS) and ONNX.js
(Good to see how analyses of bioactivity data are getting more seamless, and more easy to integrate)

Mapping Chemical Space with UMAP
(One of the ‘evergreen’ topics of cheminformatics, mapping chemical space, here in a blog post which is very well-explained and illustrated)

… beyond Cheminformatics ….

I have been reading a bit around the article posted last time, on A Decade of FDA-Approved Drugs (2010–2019) (, which is of course a good summary from the chemical side. So now we have e.g. more orphan and antibacterial drugs; what could current developments mean for pharma as a business model on the whole though? A collection of references I have come across in this regard which may be of wider interest, provided here without further comment for individual perusal:

Pharma’s broken business model: An industry on the brink of terminal decline (by Kelvin Stott)

Pharma’s broken business model – Part 2: Scraping the barrel in drug discovery (by Kelvin Stott)

Too many cancer drugs? Crowded market gives investors pause (by Ben Hirschler)

Is the FDA Too Conservative or Too Aggressive? (by Alex Tabarrok)
(also of relevance to the current discussions about the safety of Covid vaccines of course)

Value-based drug pricing is one trend we might see more of in the future:

Implementation of Value-based Pricing for Medicines

… but how to ‘value’ benefit of a drug, beyond the patient, also to the healthcare system and society?

The offset effect of pharmaceutical innovation: A review study

.. and certainly beyond Cheminformatics

‘Bringing the Polish Cyclometer back to life’, 29 April 2021, King’s College
(The ‘Polish Cyclometer’ preceded the work of Turing for breaking Enigma; less well known, but probably not less important)

I believe that 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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