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Cambridge Cheminformatics Newsletter, October/November 2023 Edition

Dear All,

I would like to circulate some current Cheminformatics- (and related) news to everyone as follows.

In particular, I would like to mention the In Silico Toxicology Meeting in Cambridge on 6 November, the first EFMC2 ‘Tandem Talk’ (a modeller presenting together with a medicinal chemist) on 28 November, the Berlin Digital Sciences for Drug Discovery Meeting on 29 November, and the next Cambridge Cheminformatics Meeting on 6 December. For all of those events also an option for virtual attendance is provided, for details please see below.

So here we go…


6 November 2023
In Silico Toxicology Network Meeting 2023: In Silico Toxicology – From Omics to Virtual Twins
Organized by the Cambridge Alliance for Medicines Safety
Cambridge, UK and Virtual (Hybrid)

6-10 November 2023
OpenTox Virtual Conference 2023
Virtual Event

7 November 2023
Automated Intelligent Chemistry
London, UK

20-22 November 2023
EU-OpenScreen Autumn Training School
Topics: Assay development, hit selection, quality control, hit to lead, …
Virtual Event

24 November 2023
27th MGMS Young Modellers’ Forum 2023
Oxford, UK

28 November 2023

EFMC2 Tandem Talks

Real World Use of FEP+ Calculations – Lessons Learned at Boehringer Ingelheim

Virtual Event

29 November 2023
Berlin Digital Science for Drug Discovery Seminars
Berlin, Germany and on Zoom (Hybrid)

More information:
Direct Zoom registration:


Machine Learning for Drug Discovery With Low-Data: Challenges and Opportunities
Francesca Grisoni, TU Eindhoven

Second Speaker TBC – please just let me know if you are interested to present on this or a future occasion!

6 December 2023
Cambridge Cheminformatics Meeting
Cambridge, UK and on Zoom (Hybrid)

More information:
Direct Zoom registration:


Assessing Conformations of Small Molecules Against the Cambridge Structural Database
Patrick McCabe, Cambridge Crystallographic Data Centre

SILVR: Guided Diffusion for Molecule Generation
Nicholas Runcie, University of Edinburgh / currently AstraZeneca

From Data Mangling to Data Wrangling
Donald Daley, Androit DI

8 December 2023
ELLIS Machine Learning for Molecule Discovery Workshop
Virtual Event

11-15 December 2023
2nd BioHackathon Germany
Bielefeld, Germany

7 March 2024
Conformational Design in Drug Discovery 2024
Stevenage, UK

22-26 September 2024
24th EuroQSAR
Barcelona, Spain


Director, Cheminformatics – In Silico Discovery
Johnson & Johnson
Beerse, Belgium

Computational Chemistry and ML/AI
Lyon, France

NovaMechanics Ltd
Nicosia, Cyprus

Lecturer/Reader in Biomedical Artificial Intelligence
University of Edinburgh
Edinburgh, UK

Senior Data Scientist | Cheminformatics and Computational Chemistry
Munich, Germany or remote

Director of Cheminformatics & Computational Chemistry, Principal Computational Chemist
London, UK

Associate Director, Computational Chemistry
Insmed Inc.
Cambridge, UK

Head of Biomedical Data Science
Wuppertal, Germany

Computational Chemist
Cambridge, UK

Computational Medicinal Chemist/Senior Expert Data Science
Cambridge, MA

Scientific Software Developers for Drug Discovery; Computational Drug Discovery Opportunities
D. E. Shaw Research
New York, NY

Tenure Track Assistant or Associate Professor Computer-Aided Drug Design
Groningen University
Groningen, Netherlands

Head of External Innovation Computational Biology and Digital Sciences.
Boehringer Ingelheim
Biberach, Germany

Postdoc, Structure-Based Drug Design
Uppsala University
Uppsala, Sweden

Ph. D. Position in Cheminformatics: Big Data and Artificial Intelligence
University of Bern
Bern, Switzerland

Data Scientist Intern
Paris, France

Machine Learning Scientist, Founder’s Associate, Working Student
Berlin, Germany


New version of ProLIF
From MD trajectories to interaction fingerprints (

Lig3DLens: An open source ligand-based 3D virtual screening toolbox
Based on conformational alignment and electrostatic similarity

Generalized Biomolecular Modeling and Design with RoseTTAFold All-Atom
“a deep network capable of modeling full biological assemblies containing proteins, nucleic acids, small molecules, metals, and covalent modifications given the sequences of the polymers and the atomic bonded geometry of the small molecules and covalent modifications”

Related work from Isomorphic Labs:

ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation
First generating molecules was in 2D, then 3D, and now it is becoming targeted towards particular binding partners

New consulting/service company of a former colleague of mine: SciPharma Informatics
…is dedicated to facilitating the digital transformation of laboratories within the Pharma, Biotech, Life Science, and Healthcare sectors. Our unique strength lies in a deep understanding of the business processes specific to these industries and a mastery of Informatics solutions for digitalizing and automating processes and data generated within laboratories. Services include Requirement analysis, Business analysis, Evaluation of software solutions, RFP/RFI process, Implementation, Interfacing multiple laboratory software systems, Consulting in Data governance and FAIR Data management, Project management, supporting Validation and UATs

… beyond cheminformatics …

Illumina: The Measurement Monopoly
There is the science… and there is the business you build on top of it

Mapping global dynamics of benchmark creation and saturation in artificial intelligence
Did we reach the pinnacle already then?

Best Practices for QSAR Model Reporting: Physical and Chemical Properties, Ecotoxicity, Environmental Fate, Human Health, and Toxicokinetics Endpoints
A reminder to do things properly… ‘Altogether, 42.5% of the reviewed articles were found to be potentially reproducible’…which is potentially not even half of all articles

Assessing public forecasts to encourage accountability: The case of MIT’s Technology Review
Predicting the future turns out to be non-trivial

“Low-Resource” Text Classification: A Parameter-Free Classification Method with Compressors
Deep Neural Networks vs GZIP

AI hype is built on high test scores. Those tests are flawed.
Testing humans and algorithms needs different approaches

Nextflow Summit 2023 Barcelona, Recordings available
Workflows using containers – for programme see

… and clearly beyond cheminformatics

The NID Tapes: Electronic Music From India 1969-1972
Didn’t come across this before – you can really hear the playful discovery of something new in the songs

Today’s choice of Herman ze German … duese im Sauseschritt
Yes, that’s what music videos looked like in 1983 (at least in Germany…)

Global warming in the pipeline
More isn’t always better (and here quite clearly it isn’t)

How we became obsessed with wellness
Wellness, influencers, the metaverse… times have changed since I was a boy!

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 Berlin Digital Science for Drug Discovery Meetings, please just let me know, cheers!

Best wishes,

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