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Cambridge Cheminformatics Newsletter, 22 May 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 happy to include it on the next occasion.

Please note in particular that our next Cambridge Cheminformatics Meeting is scheduled for 8 June 2022; this will be a HYBRID event in person at the CCDC as well as on Zoom, for details see below.

So here we go…


1 June 2022
KNIME Data Talks: Drug Discovery — From Hit Generation to the Clinic

8 June 2022, 4pm UK time
Cambridge Cheminformatics Meeting
Online/Cambridge (hybrid event)


Efficient algorithms for fingerprint similarity search and diversity selection
Andrew Dalke, Dalke Scientific (remote)

Chemical substructure and similarity search at scale on a Graph computing platform
Andrew Stolman, Abbvie (remote)

Automated determination of optimal λ schedules for free energy calculations
Sofia Bariami and Marc Mackey, Cresset (in person)

HYBRID MEETING – please use this registration link for VIRTUAL attendance:

The IN-PERSON meeting will be held at the Cambridge Crystallographic Data Centre on Union Road, and be capped at 30 attendees. For IN-PERSON attendance please email andreas AT for registration. Afterwards, for 6pm, we will go to the Panton Arms, and everyone (i.e. also those not being able to attend the meeting itself) are welcome to join again there (finally)!

8-9 June 2022
2nd Edelris Symposium on Affinity Selection-Mass Spectrometry in Drug Discovery

9 June 2022
COVID Moonshot — A Collaborative Approach to Antiviral Discovery

20-24 June 2022
AI4SD Machine Learning Summer School
Southampton, UK

13 July 2022
Academic Drug Repurposing: Perspectives from Industry and Philanthropy

5-9 September 2022
AI and Machine Learning in Healthcare Summer School


Head of CADD
Emeryville, CA

Head of Molecular AI and Machine Learning
Heidelberg, Germany

Computational Chemist – Drug Design
Isomorphic Labs
London, UK

PostDoc/Software Engineer in Cheminformatics
Jena University
Jena, Germany

Computational Chemist
Read Glead Discovery
Lund, Sweden

Data Scientist
Monheim, Germany

PhD studentships in Artificial Intelligence for (a) Phenotypic Virtual Screening and (b) Precision Oncology
Imperial College
London, UK

Senior Structural Biologist
Orion Pharma
Espoo, Finland

Several PostDoc and PhD positions at the LIT AI Lab and ELLIS Unit Linz (also bio- and cheminformatics areas)
Linz University
Linz, Austria

Computational Chemist
Cambridge, UK

Data Scientist, Machine Learning Engineer
Bavaria, Germany

Senior Computational Chemist
Drug Discovery Unit
Dundee, Scotland

PhD Studentships: In Silico/AI approaches to polypharmacology; and CADD methodologies for identification/optimisation of bioactive compounds
University of Dundee
Dundee, Scotland

Cheminformatics …

Recording of the DigiDrug Meeting on 5 May is now online (with a focus on Free Energy Calculations)

Practical Cheminformatics With Open Source Software
Pat Walters provides a list of Jupyter Notebooks for various cheminformatics tasks

A Deep Unsupervised Language Model for Protein Design
Recording of a presentation on the above topic by Noelia Ferruz

CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data
This might be of interest to some people on the list

… beyond Cheminformatics …

A Python package for density estimate, intrinsic dimension, feature selection and clustering of high-dimensional data.

Easier access to LINCS gene expression data

Model Evaluation, Model Selection, and Algorithm Selection in Machine Learning
Just came across this again recently – worth a read if you didn’t read it before (but probably also if you did!)

… and really beyond Cheminformatics

If you think your paper has been under review for far too long …
you should definitely read this

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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