Cambridge Cheminformatics Newsletter, 3 January 2022

Dear All,

I would like to circulate some current Cheminformatics- (and related) news to everyone as follows – please note that our next Cambridge Cheminformatics Meeting will take place on 2 February, and the Berlin Digital Science for Drug Discovery Meeting on 17 February 2022 (both on Zoom), and the programme will be circulated shortly.

Events

13 January 2022
Symposium Molecular Machine Learning (MML) 2022
https://www.uni-muenster.de/Chemie.oc/glorius/symposium_mml.html

2 February 2022
Cambridge Cheminformatics Meeting
http://c-inf.net/

17 February 2022
Berlin Digital Science for Drug Discovery Meeting
http://digidrug.net/

23 February 2022
Pistoia Alliance AI/ML Webinar: Combining Robotics and Machine Learning for Accelerated Drug Discovery
https://www.pistoiaalliance.org/eventdetails/combining-robotics-drug-discovery/

1-3 March 2022
AI3SD Network+ Conference 2022
Chilworth Manor
https://www.ai3sd.org/ai3sd-event/1-3-03-2022-ai3sd-network-conference-2022-chillworth-manor-hotel/

27 June – 1 July 2022
8th Strasbourg Summer School in Chemoinformatics
http://infochim.u-strasbg.fr/spip.php?rubrique292

Vacancies

(Senior) Scientist / Computational Chemist
Selvita
Cracow, Poland
https://www.linkedin.com/jobs/view/2663725751

Director Computational Chemistry
Vertex
Oxford, UK
https://vrtx.wd5.myworkdayjobs.com/Vertex_Careers/job/Oxford-United-Kingdom/Director–Computational-Chemistry–Data—Computational-Sciences—Oxford_REQ-13483

Assistant or Associate Professor in Pharmaceutical Data Science
Utrecht University
Utrecht, The Netherlands
https://www.uu.nl/en/organisation/working-at-utrecht-university/jobs/assistant-or-associate-professor-in-pharmaceutical-data-science-tenure-track-08-10-fte

Principal Scientist in Computational Chemistry
Turbine
Budapest, Hungary
https://turbine.ai/

Group Leader / Scientist Founder and Postdoc / Scientist Co-Founder Positions
Smart AI to Advance Clinical Trial Readiness of Drug Candidates

Rehovot, Israel
https://career.bio.mx/call/2021-AIL-C02

PhD Studentship “Developing in silico approaches for compound optimisation in Drug Discovery: targeting polypharmacology using Artifical Intelligence”
Dundee, UK
https://www.lifesci.dundee.ac.uk/phdprog/phd-studentships/phd-projects/en-mn-lindsay-scholarship-developing-silico-approaches

Python Developer, ML Scientist, DevOps, and others
Intellegens
Cambridge, UK
https://intellegens.com/careers/

Executive Editor, Chemistry Data & Databases
Royal Society of Chemistry
Cambridge, UK
https://careers-rsc.icims.com/jobs/2860/executive-editor%2c-chemistry-data-%26-databases/job

PhD Studentships “Machine Learning and Reaction Modelling: A Synergistic Approach to Rapid Reactivity Prediction” and “Understanding the Impact of Pollutants on Aquatic Life: Machine Learning, Synthesis and Transport Mechanisms”
Bath University
Bath, UK
https://www.findaphd.com/phds/project/machine-learning-and-reaction-modelling-a-synergistic-approach-to-rapid-reactivity-prediction/?p138529
https://www.findaphd.com/phds/project/nerc-gw4-dtp-phd-project-understanding-the-impact-of-pollutants-on-aquatic-life-machine-learning-synthesis-and-transport-mechanisms/?p135075

Cheminformatics Scientist, Drug Design Design Director, Computational Chemist, and others
Genhouse Bio
Suzhou, China
https://www.genhousebio.com/en/job/index.html

Computational Chemist / Physicist
BASF
Ludwigshafen, Germany
https://www.linkedin.com/jobs/view/2830519235

Theoretical Chemist / Senior Developer Quantum Computing
Covestro
Leverkusen, Germany
https://www.linkedin.com/jobs/view/2844349815

Data Solution Architect
Apheris
Berlin, Germany
https://www.linkedin.com/jobs/view/2852380223

Cheminformatics …

Drugit / Foldit Drug Design “Small Molecule Puzzles”
https://fold.it/portal/node/2012344
“Small Molecule Drug Design has been brought to Foldit”

Comparing a MacBook Pro Apple M1 max with Intel MacBookPro for Cheminformatics/CompChem
https://www.macinchem.org/reviews/MacBooks/m1macbookpromax.php
The new Apple chips seem to be quite powerful – here Chris Swain’s benchmark in the cheminformatics area

CACHE Challenges to predict small molecules (hits) that bind to disease-associated protein targets
https://cache-challenge.org/
“Predict hits for the WD40 repeat (WDR) domain of LRRK2, a Parkinson’s Disease target” (application deadline 31 January 2022)

Comprehensive assessment of deep generative architectures for de novo drug design
https://academic.oup.com/bib/advance-article-abstract/doi/10.1093/bib/bbab544/6470970
Physchem properties seem to work better, chemistry less so

… beyond Cheminformatics …

Digital medicine and the curse of dimensionality
https://www.nature.com/articles/s41746-021-00521-5
(My favourite figure of the article is clearly figure 4…)

… and certainly beyond cheminformatics

Ideas That Changed My Life, by Morgan Housel
https://www.collaborativefund.com/blog/ideas-that-changed-my-life/?s=09
“Your personal experiences make up maybe 0.00000001% of what’s happened in the world but maybe 80% of how you think the world works.” (and others)

Universal Laws of the World, by Morgan Housel
https://www.collaborativefund.com/blog/laws/
Such as: “Communication usually fails, except by accident.”

Congratulations to…
https://twitter.com/themichaelowen/status/1472673729075425280
… basically all of us, for everything (scroll through comments below original post)

“Your attention didn’t collapse. It was stolen”
https://www.theguardian.com/science/2022/jan/02/attention-span-focus-screens-apps-smartphones-social-media
(sometimes… less it just more)

“Life is wonderful” by Jason Mraz
https://www.youtube.com/watch?v=esFAe2BDwIc
(feels a bit unusual to circulate a song with this title right now, but maybe that just makes it even more relevant)

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 for 2022 everyone,
Andreas

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