Cambridge Cheminformatics Newsletter, 26 April 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 Berlin Digital Science for Drug Discovery Meeting will take place on 5 May 2022, with a focus on Free Energy Methods (see programme below), and our next Cambridge Cheminformatics Meeting is scheduled for 8 June 2022 (note: shifted from 1 June!); please keep this as a placeholder for now, details will follow shortly.

So here we go…


5 May 2022
Berlin Digital Science for Drug Discovery Meeting


“Everything You Wanted to Know About Alchemical Free Energy Calculations But Were Afraid to Ask”
Antonia Mey, University of Edinburgh

“Applications and Impact of Binding Free Energy Calculations in Drug Discovery”
Christina Schindler, Merck Healthcare KGaA


23/24 May 2022
SCOG Virtual Workshop: “Spatial Transcriptomics Data Analysis in Python”

24/25 May 2022
BioSolveIT DrugSpace Symposium 2022

8 June 2022
Cambridge Cheminformatics Meeting (programme TBC shortly)

15 June 2022
Science-led Strategies for Success in Discovery and Development Toxicology
Alderley Park, UK

15-17 June 2022
Colloquium: Chemoinformatics and Artificial Intelligence

27-29 June 2022
5th Machine Learning and AI in Bio(Chemical) Engineering
Cambridge, UK

28 June 2022
Milner Therapeutics Symposium
Cambridge, UK and Online

11-15 July 2022
Cambridge Ellis Machine Learning Summer School
Cambridge, UK

10 August 2022
Ultra-large Chemical Libraries
London, UK

30/31 August 2022
1st Nordic Conference on Computational Chemistry 2022
Gothenburg, Sweden

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


Machine Learning/AI Generative Modelling Specialist
Drug Discovery Unit Dundee
Dundee, UK

Data Scientist
Copenhagen, Denmark

Summer Placements, Cheminformatics Data Scientist, Research and Applications Scientist
Cambridge Crystallographic Data Centre
Cambridge, UK

Head of Computational Chemistry
Cambridge Area, UK

Professor of Computational Chemistry
University of Bath
Bath, UK

Senior Data Scientist
Cambridge, UK or Barcelona, Spain or Gothenburg, Sweden—Cambridge/Senior-Data-Scientist_R-135494-2

Senior Cheminformatics Data Scientist
London, UK

Computational Scientist
AIRC – The Italian Foundation for Cancer Research
Milan, Italy

Medicines Discovery Catapult
Alderley Park, UK

Machine Learning Engineer (Computational Drug Design)
Poland (Remote)

Computational Chemist, Structure-Based Drug Designer, Cheminformatician
Eli Lilly
Alcobendas, Spain

Eli Lilly
Technical Director Structure Based Drug Design, Cheminformatics
Indianapolis, USA

Postdoctoral position in software development for quantum chemistry in drug design
Prague, Czech Republic

Cheminformatics Researcher, Computational Biologist (plus various other roles)
Ladder Therapeutics
Toronto, Canada / London, UK


SparseChem: Fast and accurate machine learning model for small molecules
“SparseChem provides fast and accurate machine learning models for biochemical applications.”

SELFIES and the future of molecular string representations
Comprehensive review/perspective on the above topic

“Molecule Activity Cliff Estimation (MoleculeACE) is a tool for evaluating the predictive performance on activity cliff compounds of machine learning models.”

Potency envelope in the chemical space
How to visualize bioactivity, in particular for two targets at once?

“Scimap is a scalable toolkit for analyzing spatial molecular data. The underlying framework is generalizable to spatial datasets mapped to XY coordinates.”

AIMSim: An Accessible Cheminformatics Platform for Similarity Operations on Chemicals Datasets

Cambridge Cheminformatics Meeting, 2 February 2022 – recording available online

Digital Science for Drug Discovery Meeting, 17 February 2022 – recording available online

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

… beyond Cheminformatics …

The Structure of Human Character
(one of the best interview guides I have come across so far)

… and clearly beyond cheminformatics

Effects of different music on HEK293T cell growth and mitochondrial functions
(Classical music is better for your kidneys…)

FESTIVALUL LUPILOR – Recital LUPII lui Calancea si Surorile Osoianu (Full concert, 2021)
(Romanian ethno-rock… but see above, take care of your kidney cells!)

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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