Cambridge Cheminformatics Newsletter, 19 November 2021

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 24 November 2021 at 4pm UK time, with details given below:

Events (generally online and free)

24 November 2021
Cambridge Cheminformatics Network Meeting
http://c-inf.net/

Programme:

Measuring the “Immeasurable”: Evaluating the Predictive Validity of Models in Drug R&D
Jack Scannell, JW Scannell Analytics Ltd. and the University of Edinburgh

Machine learning models for predicting human in vivo PK parameters using chemical structure and dose
Anton Martinsson, AstraZeneca

MAYGEN: an open-source chemical structure generator
Mehmet Aziz Yirik, Jena University

Registration open via Zoom: https://zoom.us/meeting/register/tJEldeCqqTosGdOWCV183-Ql7B5G1Crz1Zx7

24 November 2021
The Universal Digital Twin – accessing the world of chemistry
https://www.ai3sd.org/ai3sd-event/24-11-2021-ai3sd-autumn-seminar-vii-digital-twins/

25 November 2021
Berlin Digital Science for Drug Discovery Meeting
http://digidrug.net/

Programme:

“The (R)evolution of Drug Discovery – From Intuition to (Data) Science”
Nikolaus Stiefl, Novartis

“Driving Lead Optimisation With BRADSHAW”
Ian Wall, GSK

Registration open via Zoom: https://zoom.us/meeting/register/tJYpdOiurTkjG90gwn8nVb3K7abNj4ruhRZv

1 December 2021
Chemical Space Exploration and
The hyperparameter optimisation of graph neural networks for molecular property prediction
https://www.ai3sd.org/ai3sd-event/01-12-2021-ai3sd-autumn-seminar-viii-molecules-graphs-networks/

1 December 2021
Pistoia Alliance/QED-C/QuPharm/QPARC Quantum Computing Community Summit
https://hopin.com/events/pistoia-alliance-quantum-computing

1/2 February 2022
1st Nordic Conference on Computational Chemistry 2022
https://www.lakemedelsakademin.se/produkt/1st-nordic-conference-on-computational-chemistry-2022/?lang=en

Jobs

Lecturer in Machine Learning for Chemistry
University of York
York, UK
https://jobs.york.ac.uk/wd/plsql/wd_portal.show_job?p_web_site_id=3885&p_web_page_id=464220

Research Assistant/Associate in Machine Learning for Molecular Design
University of Cambridge
Cambridge, UK
https://www.jobs.cam.ac.uk/job/32318/

Director Digital Life Sciences, Computational Chemist, DevOp (and others)
Nuvisan
Berlin, Germany
https://nuvisan.softgarden.io/en/vacancies

Postdoctoral Fellow: Artificial Intelligence in Drug Development
Genentech
San Francisco, CA
https://www.linkedin.com/jobs/view/2791635946/

Lead Scientist – Cheminformatics
Medicines Discovery Catapult
Cheshire, UK
https://www.linkedin.com/jobs/view/2799758871

Associate Director Imaging AI, Data Scientists, and others
AstraZeneca
Cambridge, UK and other locations
https://www.linkedin.com/jobs/search/?f_C=1603&geoId=91000007&keywords=ai&location=EMEA

AstraZeneca Postdoc Programme (50 openings, various in the data/AI field)
AstraZeneca
Cambridge, UK, Molndal, Sweden, and others
https://careers.astrazeneca.com/postdocs-astrazeneca

Data Scientist/Computational Biologist
University of Salzburg
Salzburg, Austria
https://www.plus.ac.at/wp-content/uploads/2021/10/SeniorScientist_CompSysBio_ENG.pdf

Principal Information Research Scientist
Novo Nordisk
Bagsvaerd, Denmark
https://www.linkedin.com/jobs/view/2746521197

QSAR Modellers
Syngenta
Bracknell, UK
https://www.syngenta.com/en/job/en/18033311/external/qsar-modellers?date=1634897905

Senior Drug Hunter, Data Architect, Data Scientist (and others)
Aqemia
Paris, France
https://www.aqemia.com/careers

PhD, Postdoc positions – deep learning for molecular simulations
University Pompeu Fabra
Barcelona, Spain
https://www.compscience.org/assets/jobs/PDPHD2021MD.pdf

ChEMBL Drug Data and Project Leader
EBI
Hinxton, UK
https://www.embl.org/jobs/position/EBI01924
https://www.embl.org/jobs/position/EBI01925

Senior Scientist, Data Scientist Biologics
EMD Serono
Billerica, MA
https://jobs.vibrantm.com/job/Billerica-Senior-Scientist%2C-Data-Scientist-Biologics-MA-01821/713188701/?locale=en_GB

Postdoc Antiviral Discovery Informatics
NIH NCATS
Rockville, MD  
https://ncats.nih.gov/jobs#postdoc-antiviral-discovery-informatics1-dpi

Cheminformatics…

Similarity Search and Some Cool Pandas Tricks
https://practicalcheminformatics.blogspot.com/2021/09/similarity-search-and-some-cool-pandas.html

eTransafe Open Innovation Modelling Challenge
https://etransafe.eu/open-innovation-modelling-challenge/

Reinforcement learning with docking score
https://iwatobipen.wordpress.com/2021/11/02/reinforcement-learning-with-docking-score-rdkit-reinvent-chemoinforamtics/

TorchDrug: A Drug Discovery Platform in PyTorch
https://medium.com/pytorch/torchdrug-a-drug-discovery-platform-in-pytorch-9020cc3140f7

VTX – a high-performance molecular visualization software
https://vtx.drugdesign.fr/

… beyond cheminformatics…

“From global to local MDI variable importances for random forests and when they are Shapley values”
https://twitter.com/glouppe/status/1456183617982541828
(It is always interesting if concepts that are different on the surface converge)

… and clearly beyond cheminformatics

“You and Your Research” (by Richard Hamming)
http://www.cs.virginia.edu/~robins/YouAndYourResearch.html
https://www.youtube.com/watch?v=a1zDuOPkMSw
(Very honest talk about ‘great scientists’, and the trade-offs which individual choices involve in life)

Capitalism is killing the planet – it’s time to stop buying into our own destruction
https://www.theguardian.com/environment/2021/oct/30/capitalism-is-killing-the-planet-its-time-to-stop-buying-into-our-own-destruction
(Including a discussion to what extent social media and trivialities distract us from what really matters on this planet)


‘Success Addicts’ Choose Being Special Over Being Happy
https://www.theatlantic.com/family/archive/2020/07/why-success-wont-make-you-happy/614731/
(As the title says)


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 Cheminformatics or Digital Science for Drug Discovery Meetings, please just let me know, cheers!

Best wishes,
Andreas

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