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Cambridge Cheminformatics Newsletter, 28 July 2022

Dear All,

I would like to circulate some current Cheminformatics- (and related) news to everyone as follows. If you have information from your side for distribution please just let me know, and I am very happy to include it on the next occasion.

So here we go…


9-18 August 2022
Biological Data Science Summer Workshop 2022
Virtual Event

7 September 2022
Cambridge Cheminformatics Meeting – programme and registration available shortly, mark the date!
Cambridge Crystallographic Data Centre (CCDC) and on Zoom (Hybrid)

14 September 2022
Simulating Cellular Biology to Facilitate Development of Precision Oncology
Virtual Event

15/16 September 2022
Machine Intelligence for Quantitative Modeling in Drug Discovery & Development Applications
Virtual Event

26-30 September 2022
23rd European Symposium on Quantitative Structure-Activity Relationship (EuroQSAR)
Heidelberg, Germany

20 October 2022
Discngine Meetup 2022
Virtual Event

23 November 2022
SCI-RSC Workshop on Computational Tools for Drug Discovery 2022
Birmingham, UK


Postdoctoral Fellow Computational Chemistry and Principal Scientist Data Science
Antwerp, Belgium / worldwide

Senior Principal Scientist CADD
Brussels, Belgium

Computational Chemist/Computer Scientist
Molndal, Sweden

Computational Chemist / Molecular Modeller / Cheminformatician
Berlin, Germany

Principal Computational Chemist
Abingdon, UK

Computational Drug Design Scientist
Barcelona, Spain

Chief Technology Officer, Research Scientists, Director of Research, Software Engineers, …
Cambridge, UK

Postdoctoral Researcher
Sano Centre for Computational Medicine
Cracow, Poland

Small-Molecule AI Scientist
Basel, Switzerland

Partnership Manager – Life Science Data and Models
Europe/East Coast/West Coast/Hybrid

Computational Chemist for Drug Discovery
LEO Pharma
Ballerup, Denmark

Cheminformatics Data Scientist, Discovery Science Team Leader, Research and Applications Scientists, …
Cambridge Crystallographic Data Centre
Cambridge, UK

Postdoctoral Research Scientist – Bioinformatician in omics
Sophia, France

Postdoctoral Researcher in Computational Chemistry
Zurich, Switzerland

Cheminformatics Scientist, Bioinformatics Scientist AI/ML
Prague, Czechia


“The AlphaFold2 structures show comparable early enrichment of known active compounds to apo structures[…]”
Science lives from…

“Most AlphaFold2 models are not compatible with binding of ligands in the set of 50 GPCR binding sites”
… discussion and controversy, as well as understanding the applicability domain of methods; and (sometimes), even advances this way …

“When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends”
… as long as we remember to validate computational prediction with experiment.

RSC CICAG Newsletter Summer 2022
What happened, happens, and is going to happen at the RSC Chemical Information and Computer Applications Group

Synthesis-Aware Generation of Structural Analogues
But can I also make all analogues the same way? The implementation (in NAOMI ChemBio Suite) is available, free for academics and evaluation purposes, at

WebMolKit – a “Cheminformatics toolkit built with TypeScript. Can be used to carry out some fairly sophisticated cheminformatics tasks on a contemporary web browser, such as rendering molecules for display, format conversions, calculations, interactive sketching, among other things”
Thanks Alex (Clark)!

… Beyond Cheminformatics …

“Why do tree-based models still outperform deep learning on tabular data?”
Observed before empirically, but here properly investigated

“An approachable, flexible and practical machine learning workshop for biologists”
Also very suitable for chemists from what I can see; we need to bridge ML/AL and the life sciences better to really advance the field

“Deep Learning for Molecules & Materials”
A free online book and resource on the above, by Andrew D. White

“Python tutorial on Conformal Prediction”
by Gabriel Peyre

Lex Fridman Podcast with Demis Hassabis, of DeepMind
Including sections on AlphaFold, Quantum simulation, Physics and others

Preclinical assay checklist for oral small molecule candidates for drug development
Molecular Descriptors & Ligand Efficiency Metrics Table
(both courtesy of Tim Ritchie)

“Tools for science”
How to give a talk, write a paper and a rebuttal letter, how to review a paper… various resources

Richard Feynman’s Lectures on Physics
His videos are also very much worth watching, e.g. on “Knowing vs Understanding” (and others)

… and clearly beyond Cheminformatics

“He Dropped Out to Become a Poet. Now He’s Won a Fields Medal.”
“In 2013, he decided he wanted to learn to cook. As a total beginner, he adopted the strategy of making the same dish — a simple pasta in oil — every day until it was perfect. For six months, that’s exactly what he did.”

Physicists doing a cycling race
If it works – it works.

“Druglike is building a decentralized computing network which provides resources for anyone looking to start or contribute to early-stage drug discovery projects.”
The new project by Martin Shkreli, just two months out of prison

“Business Retreats and Sanctions Are Crippling the Russian Economy”
Some facts in the often fact-free news landscape

As explored in more detail over the last month I learned that Bob Marley‘s ‘at least 11[1]-12[2] children’ basically all did music as well, e.g.
Ky-Mani Marley, ‘Rasta Love’
Stephen Marley, ‘Inna di Red’

That being said, I also spent some time with Mulatu Astatke, and the Heliocentrics, again recently, this music really detaches me from everyday life:Mulatu Astatke & The HeliocentricsEsketa Dance
(A friend of mine got married in Addis Ababa 10 years ago, and I still vividly remember the live music session in the local corner bar I randomly walked into that time… Ethiopia had/has a very vivid music scene which I wasn’t really aware of before.)

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 Cambridge Cheminformatics or Digital Science for Drug Discovery Meetings, please just let me know, cheers!

Best wishes,

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