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Cambridge Cheminformatics Newsletter, 9 November 2020

Dear All,

I would like to circulate some recent Cheminformatics (and related) news to everyone as follows:

Events (all times where given are UK time; generally online and free)

17/18 November 2020
National Symposium on Drug Repurposing for Future Pandemics

25 November 2020, 4pm
Cambridge Cheminformatics Meeting


Zachary del Rosario, Visiting Assistant Professor, Olin College
“Assessing the frontier: Active learning, model accuracy, and multi-objective candidate discovery and optimization”

Konstantin Perikov, Chief Software Engineer, EPAM
“Efficient molecular similarity search using Elasticsearch”

Registration open to all, participation free:



PhD Studentship and Postdoctoral Fellow “Machine learning for sustainable chemistry”
University of Nottingham

Lead Computational Chemist

Director Data Science


Senior Scientist/Principal Scientist – Computational Molecular Design
Ludwigshafen, Germany

Machine Learning Scientist
Biberach, Germany

Head of Computational Sciences, EU
Antwerp, Belgium

Senior Drug Hunter
Paris, France

Associate professor in Bioinformatics (Cheminformatics / Computational chemistry)
University of Bergen
Bergen, Norway

PhD Fellow in Computational Chemistry: New reactions for chemical fixation of CO2
University of Bergen
Bergen, Norway

Postdocs, PhD Students, Research Software Engineer
University of Heidelberg (Saez-Rodriguez Group)
Heidelberg, Germany


Cheminformatics Data Scientist


Towards reproducible computational drug discovery
(of obvious importance to the field)

Cheminformatics before “cheminformatics”
Andrew Dalke’s slides of BAGIM meeting on 29 October 2020
(an excellent overview of the area as it existed in its beginning.. and even before that)

Using GraphINVENT to generate novel DRD2 actives
(a very accessible blog post on the above topic, by Esben Jannik Bjerrum and Rocío Mercardo)

… beyond Cheminformatics …

Fighting “Eroom’s Law”: interview with Jack Scannell
(on the cost of drug discovery, and in particular the predictivity of model system)
Related relevant reading:
When Quality Beats Quantity: Decision Theory, Drug Discovery, and the Reproducibility Crisis

… and certainly beyond Cheminformatics

Facts v feelings: how to stop our emotions misleading us
(anyone still believing we are rational?)

This is all the information I would like to circulate on this occasion – if you would like to present at one of our next meetings, or have any information you would like me to include in this newsletter next time, then please just get in touch and let me know, thanks a lot!

Best wishes,

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