Cambridge Cheminformatics Newsletter, 9 November 2020

Dear All,

I would like to circulate some recent Cheminformatics (and related) news to everyone as follows:

Events (all times where given are UK time; generally online and free)

17/18 November 2020
National Symposium on Drug Repurposing for Future Pandemics
https://www.drugsymposium.org

25 November 2020, 4pm
Cambridge Cheminformatics Meeting
http://www.c-inf.net

Programme:

Zachary del Rosario, Visiting Assistant Professor, Olin College
“Assessing the frontier: Active learning, model accuracy, and multi-objective candidate discovery and optimization”
https://www.zdelrosario.com/

Konstantin Perikov, Chief Software Engineer, EPAM
“Efficient molecular similarity search using Elasticsearch”
https://github.com/MysterionRise

Registration open to all, participation free:
https://zoom.us/meeting/register/tJ0uceCprDgpG9LGnKBoCJfuv_LkgwW_gNPl

Vacancies

UK

PhD Studentship and Postdoctoral Fellow “Machine learning for sustainable chemistry”
University of Nottingham
Nottingham
https://www.nottingham.ac.uk/jobs/currentvacancies/ref/SCI1960
https://www.nottingham.ac.uk/jobs/currentvacancies/ref/SCI325620

Lead Computational Chemist
AstraZeneca
Cambridge
https://www.linkedin.com/jobs/view/2206417785/

Director Data Science
GSK
Brentford
https://www.linkedin.com/jobs/view/2213088440

Europe

Senior Scientist/Principal Scientist – Computational Molecular Design
AbbVie
Ludwigshafen, Germany
https://www.linkedin.com/jobs/view/2192323935/

Machine Learning Scientist
Boehringer-Ingehlheim
Biberach, Germany
https://tas-boehringer.taleo.net/careersection/global+template+career+section+28external29/jobdetail.ftl?job=1911590&lang=en

Head of Computational Sciences, EU
Johnson&Johnson
Antwerp, Belgium
https://www.linkedin.com/jobs/view/2268701333

Senior Drug Hunter
Aqemia
Paris, France
http://www.aqemia.com/job-desc-senior-drug-hunter

Associate professor in Bioinformatics (Cheminformatics / Computational chemistry)
University of Bergen
Bergen, Norway
https://www.jobbnorge.no/en/available-jobs/job/195219/associate-professor-in-bioinformatics-cheminformatics-computational-chemistry

PhD Fellow in Computational Chemistry: New reactions for chemical fixation of CO2
University of Bergen
Bergen, Norway
https://www.jobbnorge.no/en/available-jobs/job/194199/phd-fellow-in-computational-chemistry-new-reactions-for-chemical-fixation-of-co2

Postdocs, PhD Students, Research Software Engineer
University of Heidelberg (Saez-Rodriguez Group)
Heidelberg, Germany
https://saezlab.org/wp-content/uploads/2020/10/AdPosition-Saez-PostDocPhD-Oct-2020.pdf
https://saezlab.org/wp-content/uploads/2020/10/AdPosition-Saez-ScientificProgrammer-2020.pdf

World

Cheminformatics Data Scientist
Novartis
Cambridge/MA
https://www.novartis.com/careers/career-search/job-details/305764BR

Cheminformatics…

Towards reproducible computational drug discovery
https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-0408-x
(of obvious importance to the field)

Cheminformatics before “cheminformatics”
Andrew Dalke’s slides of BAGIM meeting on 29 October 2020
http://dalkescientific.com/writings/BAGIM_2020_Dalke.pdf
(an excellent overview of the area as it existed in its beginning.. and even before that)

Using GraphINVENT to generate novel DRD2 actives
http://www.cheminformania.com/using-graphinvent-to-generate-novel-drd2-actives/
(a very accessible blog post on the above topic, by Esben Jannik Bjerrum and Rocío Mercardo)

… beyond Cheminformatics …

Fighting “Eroom’s Law”: interview with Jack Scannell
https://www.youtube.com/watch?v=uLmnc_IHomg
(on the cost of drug discovery, and in particular the predictivity of model system)
Related relevant reading:
When Quality Beats Quantity: Decision Theory, Drug Discovery, and the Reproducibility Crisis
https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0147215

… and certainly beyond Cheminformatics

Facts v feelings: how to stop our emotions misleading us
https://www.theguardian.com/science/2020/sep/10/facts-v-feelings-how-to-stop-emotions-misleading-us
(anyone still believing we are rational?)

This is all the information I would like to circulate on this occasion – if you would like to present at one of our next meetings, or have any information you would like me to include in this newsletter next time, then please just get in touch and let me know, thanks a lot!

Best wishes,
Andreas

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