Cambridge Cheminformatics Newsletter, 15 June 2020

Dear All,

Please find below recent news about events and vacancies in our area, as well as links to some other resources related to the cheminformatics field and beyond.

In particular I would like to alert everyone to our next ‘In Silico Toxicology’ Network Meeting on 30 September 2020 – this time we will hold the event via Zoom (free and open to all), registration just opened. Please join us! See for details.


(see also previous newsletter for some events still current:

12 June – 17 September 2020

Milner Therapeutics Symposium (online, free)

26 June 2020

Putting AI into Practice (online, free)

2 September 2020

Cambridge Cheminformatics Meeting (online, free)

We are looking for speakers for the next events, which will be both virtual and (when possible again) physically. Please let me know if you wish to present either way!

Next dates:

Registration open, programme TBC

21-25 September 2020

OpenTox 2020 Virtual Conference (online)

30 September 2020

In Silico Toxicology Network Meeting (online, free)

12 October 2020 – 10 March 2021

Pistoia Alliance Second Drug Repurposing Datathon (online, free)



Scientific Data Curator PDB/EMDB

EMBL, Hinxton

Data Scientist, Structural Bioinformatics

Lonza, Cambridge

Director of Drug Discovery

Healx, Cambridge


Post Doctoral Scientist (m/w/d) Data Science/Artificial Intelligence in Drug Discovery


Frankfurt, Germany–m-w-d–Data-Science-Artificial-Intelligence-in-Drug-Discovery-limited-for-2-years_R2554112

Cheminformatics Data Science Group Leader


Basel, Switzerland

About Cheminformatics…

Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction

So … did we crack the nut of drug discovery with deep learning and ‘AI’, or not yet? (Or don’t we know yet… or can’t we even say yet whether we know already, or not)?

Chemists: AI Is Here; Unite To Get the Benefits

The real world is sometimes quite a sober affair, isnโ€™t itโ€ฆ As Ed said, “pour yourself a beverage of your choice, and mull over this one”! (

Which ligand-protein activities cause adverse events? Interview with the author

So does my drug cause side effects if it hits an ‘off-target’? Or is safety profiling simply a ‘worrying machine’? Well… it depends, and adverse event data is tricky

… and beyond:

A new treasure from my current explorations of Internet radio stations…

“Radio Improvisando”, proper Rock for the current sunny afternoons (from Columbia, but mostly music):

And this is really beautiful:

Cesaria Evora – Live d’amor (Paris 2004)

So that’s it from my side, for now. If you wish to present at one of our next Cheminformatics Meetings, whether virtually or in person, please let me know, and likewise if you have any information for me to circulate to this audience, cheers!

All the best,


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