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Cambridge Cheminformatics Newsletter, 24 March 2021

Dear All,

I would like to circulate some recent Cheminformatics (and related) news to everyone as follows – please also note that our next Cambridge Cheminformatics Meeting will take place online on 2 June, the programme will be announced shortly.

Events (generally online and free)

25/26 March 2021
Virtual Helmholtz Drug Discovery Conference – HDDC 2021 (on PROTACs and SARS-CoV-2)

25 March 2021
Elucidating the mechanism of small molecule induced protein degradation

25 March – 24 June 2021
Open-Source Tools for Chemistry Workshops
(ChimeraX; Chemical Structure Standardization; Docking with GNINA; Advanced DataWarrior)

12-15 April 2021
British Toxicology Society (BTS) Annual Congress

14 April – 17 June 2021
AI 4 Proteins Seminar Series 2021

19 April 2021
CAMS Epigenetic Safety Event

21/22 April 2021
BioSolveIT DrugSpace symposium

20 May 2021
Helmholtz Symposium on Infection Research

26-28 May 2021
European Chemical Biology Symposium

2 June 2021
Cambridge Cheminformatics Meeting (placeholder; programme and registration available shortly)

21 June 2021
ELIXIR-UK Health Data Workshop 2021



Application Scientist

Research Associate/Fellow in Computational Chemistry
University of Nottingham

Computational Chemistry Group Leader

Team Leader Computational Chemistry

Computational Chemistry Postdocs; Discovery Services Scientist (and others)

Bioinformaticians, Data Analysts, Curators (and others)


Senior Manager Data Scientist
Rixensart, Belgium

PhD position: Autonomous Decision Making in Automated Cell Profiling for Drug Discovery
Uppsala University
Uppsala, Sweden

Bioinformatics Scientist
Berlin, Germany

Postdoctoral Fellow Pharmacoinformatics
Vienna University
Vienna, Austria

PhD Position – Computational Chemistry
Antwerp, Belgium


AI Scientist, Small Molecule Biochemical & Cellular Pharmacology
San Francisco, CA


Drug safety information: Boxed warnings and Withdrawn drugs
ChEMBL now contains additional drug safety information

The RSC CICAG workshops for Open-Source chemistry software are now available on YouTube
(covering DataWarrior, PyMOL, GoogleCoLab, ChEMBL, Fragalysis, and KNIME)

NIH Virtual Workshop on Ultra-Large Chemistry Databases – recordings available
(recordings of workshop held from 1-3 December 2020 at the NIH)

Decision Making in Structure-Based Drug Discovery: Visual Inspection of Docking Results
(now we docked a lot, what next?)

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study
(moving generative models towards more practically relevant scoring functions)

mols2grid, an interactive Python chemical viewer for 2D structures of small molecules, based on RDKit
(by Cédric Bouysset)

… beyond Cheminformatics ….

A Decade of FDA-Approved Drugs (2010–2019): Trends and Future Directions
(comprehensive overview of recent chemistry and indications covered)

.. and certainly beyond Cheminformatics

‘A World Without Email’ Review: The Battle With the Inbox
(Book review on the above topic – my personal preference is to switch off email/messaging for periods at a time, to be able to focus on actual work and to also just stay sane)

The importance of stupidity in scientific research
(not too dissimilar from the ‘beginner’s mind’ in Zen, by the way. “In the beginner’s mind there are many possibilities, but in the expert’s there are few.”

Generative art – synced to music (Raspberry – Saje)
(Using Lucid Sonic Dreams,

I believe that this is all from my side for now – if you have information for me to circulate, or if you wish to present at one of our future Cheminformatics Meetings, please just let me know, cheers!

Best wishes,

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