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)
https://www.helmholtz-hzi.de/hddc2021

25 March 2021
Elucidating the mechanism of small molecule induced protein degradation
https://opnme.com/online-seminar/bcl6?

25 March – 24 June 2021
Open-Source Tools for Chemistry Workshops
(ChimeraX; Chemical Structure Standardization; Docking with GNINA; Advanced DataWarrior)
https://www.eventbrite.com/e/open-source-tools-for-chemistry-workshops-tickets-143296615033

12-15 April 2021
British Toxicology Society (BTS) Annual Congress
https://www.thebts.org/bts-annual-congress-2021/

14 April – 17 June 2021
AI 4 Proteins Seminar Series 2021
https://www.ai3sd.org/ai3sd-online-seminar-series/ai4proteins-seminar-series-2021/

19 April 2021
CAMS Epigenetic Safety Event
https://www.eventbrite.co.uk/e/cams-epigenetic-safety-event-tickets-146594296487

21/22 April 2021
BioSolveIT DrugSpace symposium
https://www.biosolveit.de/drugspace-symposium-spring-2021/

20 May 2021
Helmholtz Symposium on Infection Research
http://www.hips.saarland/symposium/

26-28 May 2021
European Chemical Biology Symposium
https://ecbs2021.eu/

2 June 2021
Cambridge Cheminformatics Meeting (placeholder; programme and registration available shortly)
http://c-inf.net/

21 June 2021
ELIXIR-UK Health Data Workshop 2021
https://elixiruknode.org/elixir-uk-health-data-workshop-2021/

Vacancies

UK

Application Scientist
Lhasa
Leeds
https://www.lhasalimited.org/vacancies/application-scientist/8901

Research Associate/Fellow in Computational Chemistry
University of Nottingham
Nottingham
https://www.nottingham.ac.uk/jobs/currentvacancies/ref/SCI027521

Computational Chemistry Group Leader
Syngenta
Bracknell
https://www.linkedin.com/jobs/view/2429901304/

Team Leader Computational Chemistry
Evotec
Abingdon
https://evotecgroup.wd3.myworkdayjobs.com/en-US/Evotec_Career_Site/job/Abingdon/Team-Leader–Computational-Chemistry_REQ-02674

Computational Chemistry Postdocs; Discovery Services Scientist (and others)
Cresset
Litlington
https://www.cresset-group.com/about/careers/postdoc/
https://www.cresset-group.com/about/careers/

Bioinformaticians, Data Analysts, Curators (and others)
Healx
Cambridge/Remote
https://healx.io/careers/#jobs-section

Europe

Senior Manager Data Scientist
GSK
Rixensart, Belgium
https://jobs.gsk.com/en-gb/jobs/258493?lang=en-us&previousLocale=en-GB

PhD position: Autonomous Decision Making in Automated Cell Profiling for Drug Discovery
Uppsala University
Uppsala, Sweden
https://pharmb.io/blog/cim2021/

Bioinformatics Scientist
Bayer
Berlin, Germany
https://jobs.bayer.com/job/Berlin-Bioinformatics-Scientist-%28mfd%29-Berl/655936501/?locale=en_US

Postdoctoral Fellow Pharmacoinformatics
Vienna University
Vienna, Austria
https://www.linkedin.com/posts/activity-6775430072657620993-Ji7B

PhD Position – Computational Chemistry
Janssen
Antwerp, Belgium
https://jobs.jnj.com/jobs/2105908611W?lang=en-us&previousLocale=en-US

World

AI Scientist, Small Molecule Biochemical & Cellular Pharmacology
Genentech
San Francisco, CA
https://www.gene.com/careers/detail/202101-102009/AI-Scientist-Small-Molecule-Biochemical-Cellular-Pharmacology

Cheminformatics

Drug safety information: Boxed warnings and Withdrawn drugs
https://chembl.blogspot.com/2021/02/drug-safety-information-boxed-warnings.html
ChEMBL now contains additional drug safety information

The RSC CICAG workshops for Open-Source chemistry software are now available on YouTube
https://twitter.com/macinchem/status/1364880581461426176
(covering DataWarrior, PyMOL, GoogleCoLab, ChEMBL, Fragalysis, and KNIME)

NIH Virtual Workshop on Ultra-Large Chemistry Databases – recordings available
https://cactus.nci.nih.gov/presentations/NIHBigDB_2020-12/NIHBigDB.html
(recordings of workshop held from 1-3 December 2020 at the NIH)

Decision Making in Structure-Based Drug Discovery: Visual Inspection of Docking Results
https://pubs.acs.org/doi/10.1021/acs.jmedchem.0c02227
(now we docked a lot, what next?)

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study
https://chemrxiv.org/articles/preprint/Comparison_of_Structure-_and_Ligand-Based_Scoring_Functions_for_Deep_Generative_Models_A_GPCR_Case_Study/14138147/1
(moving generative models towards more practically relevant scoring functions)

mols2grid, an interactive Python chemical viewer for 2D structures of small molecules, based on RDKit
https://github.com/cbouy/mols2grid
(by Cédric Bouysset)

… beyond Cheminformatics ….

A Decade of FDA-Approved Drugs (2010–2019): Trends and Future Directions
https://pubs.acs.org/doi/10.1021/acs.jmedchem.0c01516
(comprehensive overview of recent chemistry and indications covered)

.. and certainly beyond Cheminformatics

‘A World Without Email’ Review: The Battle With the Inbox
https://www.wsj.com/articles/a-world-without-email-review-the-battle-with-the-inbox-11614901412
(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
https://jcs.biologists.org/content/121/11/1771
(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.” https://www.goodreads.com/book/show/402843.Zen_Mind_Beginner_s_Mind)

Generative art – synced to music (Raspberry – Saje)
https://www.youtube.com/watch?v=iEFqcMrszH0
(Using Lucid Sonic Dreams, https://towardsdatascience.com/introducing-lucid-sonic-dreams-sync-gan-art-to-music-with-a-few-lines-of-python-code-b04f88722de1)

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,
Andreas

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