Cambridge Cheminformatics Newsletter, 20 May 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 2 June, as usual at 4pm UK time, with the programme and registration details given below in the events list.

Events (generally online and free)

25 May, 2021
Complex Medicines: Understanding the Interplay with Biological Systems
https://go.md.catapult.org.uk/connects-complex-medicines-3/

25 May 2021
Industry Talk: Software in Biotech
https://www.eventbrite.com/e/software-in-biotech-an-industry-insight-tickets-153899753305

26 May 2021
AI3SD & RSC-CICAG AI 4 Proteins III
https://www.eventbrite.co.uk/e/ai3sdrsc-cicag-ai4proteins-seminar-series-ai4proteins-iii-tickets-154215367315

27 May 2021
Workshop on Open-Source Tools in Chemistry: GNINA
https://www.rsc.org/events/detail/46647/workshop-on-open-source-tools-in-chemistry

2 June 2021, 4-6pm (UK time)
Cambridge Cheminformatics Meeting – on Zoom, free, and open to all!
https://zoom.us/meeting/register/tJctduyuqTwuHNAQZvuxaTCe_IU0Rzdj4X3Q

Programme

“Pursuing a Prospective Perspective”
Steven Kearnes
Relay Therapeutics

“Augmenting the drug design process with experimental protein-ligand interaction data”
Andreas Tosstorff
Roche/Cambridge Crystallographic Data Centre

“DataFAIRy bioassays pilot project – lessons learned and future outlook”
Isabella Feierberg (AstraZeneca), Samantha Jeschonek (Collaborative Drug Discovery),
and Nick Lynch (Curlew Research), via the Pistoia Alliance

… as usual, followed by the ‘Global Cheminformatics Pub Night’, to meet old friends and make new ones!

Registration open via Zoom (free and open to all): https://zoom.us/meeting/register/tJctduyuqTwuHNAQZvuxaTCe_IU0Rzdj4X3Q

8/9 June 2021
CryoEM in Drug Discovery
https://www.scilifelab.se/event/cryoem-in-drug-discovery/

9/10 June 2021
Cambridge Crystallographic Data Centre (CCDC) Discovery Science Meeting
https://www.ccdc.cam.ac.uk/News/Events/Event-9c00b41b-80fd-43da-ab2b-d4c1288845e6

16/17 June 2021
AI3SD/RSC-CICAG #AI4Proteins: Protein Structure Prediction Conference
https://www.eventbrite.co.uk/e/ai3sdrsc-cicag-ai4proteins-protein-structure-prediction-conference-tickets-154686061173

25 June 2021
Complex Medicines: Understanding Safety & Efficacy
https://go.md.catapult.org.uk/connects-complex-medicines-5/

30 June/1 July 2021
Translating Ideas In Therapy (ELRIG event)
https://www.myeventflo.com/event.asp?evID=2371

27 September 2021
4th RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry Meeting
https://www.rsc.org/events/detail/47209/4th-rsc-bmcs-rsc-cicag-artificial-intelligence-in-chemistry

Vacancies

Europe

Director, Data Platforms and Solutions – R&D Tech
GlaxoSmithKline
Stevenage, UK
https://jobs.gsk.com/en-gb/jobs/288264?lang=en-us&previousLocale=en-GB

Scientist Computational Chemistry
Lundbeck
Copenhagen, Denmark
https://www.linkedin.com/jobs/view/2531227511

Senior Computational Chemist
Pharmacelera
Barcelona, Spain
https://www.linkedin.com/posts/pharmacelera_senior-computational-chemist-activity-6797747328091594752-Gt8P/

Computational Chemist/Molecular Modeller/Cheminformatician,
Research Informatics Manager, DevOps/Scientific IT Specialists

Innovation Campus Berlin/Nuvisan
Berlin, Germany
https://nuvisan.odoo.com/jobs/detail/devops-scientific-it-specialist-f-m-d-868
https://nuvisan.odoo.com/jobs/detail/research-informatics-manager-f-m-d-867
https://nuvisan.odoo.com/jobs/detail/computational-chemist-molecular-modeller-cheminformatician-f-m-d-870

Senior Scientist, Research Leader
Charles River
Saffron Walden or Harlow, UK
https://jobs.criver.com/job/Saffron-Walden-Senior-Scientist-CADD-CB10-1XL/727659600/
https://jobs.criver.com/job/Saffron-Walden-Research-Leader-CADD-CB10-1XL/717714400/

Director Computational Drug Design
ExScientia
Oxford, United Kingdom
https://www.linkedin.com/jobs/view/2306885860

Research Scientist, Applied Machine Learning
Bristol Myers Squibb
Seville, Spain
https://www.linkedin.com/jobs/view/2543640591

Postdoctoral Fellow, Clinical/Translational Medicine Informatics
Luxemburg University
Luxemburg
https://www.linkedin.com/jobs/view/2506830970

QSAR Modeller, Technical Expert Computational Chemistry
Syngenta
Bracknell, UK
https://syngenta.taleo.net/careersection/sta_ext_cs/jobdetail.ftl?job=18029197&tz=GMT%2B02%3A00
https://www.syngenta.com/en/job/en/18028780/external?dlang=264

Scientific Software Developer
Acellera
Athens, Greece
https://www.linkedin.com/jobs/view/2487771872

World

Principal/Senior Scientist Computational Chemistry
Foresite Labs
San Francisco, CA
https://www.foresitelabs.com/careers/?gh_jid=5175403002

Cheminformatics …

CICAG Open Source Tools for Chemists
(Recordings of the RSC CICAG Workshop series are now available)
ChimeraX, DataWarrior, ChEMBL, GoogleCoLab, Fragalysis, KNIME, PyMOL
https://t.co/142SAVeZjc?amp=1

Call for Papers: Cheminformatics Workflows (of the Journal of Cheminformatics, call deadline 31 October 2021)
https://jcheminf.biomedcentral.com/upcoming-special-issues

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models, A GPCR Case Study: Interview With the Author
http://www.drugdiscovery.net/2021/05/20/comparison-of-structure-and-ligand-based-scoring-functions-for-deep-generative-models-a-gpcr-case-study-interview-with-the-author/

Non-conditional De Novo molecular Generation with Transformer Encoders
(A step-by-step tutorial, by Esben Bjerrum)
https://www.cheminformania.com/non-conditional-de-novo-molecular-generation-with-transformer-encoders/

Identifying relevant compounds in patents
(by Anna Gaulton, [Sure]ChEMBL team, also asking for feedback from users)
http://chembl.blogspot.com/2021/05/identifying-relevant-compounds-in.html

… beyond Cheminformatics …

Geometric deep learning, from Euclid to drug design
https://www.youtube.com/watch?v=8IwJtFNXr1U
(Professor Michael Bronstein proposes a common mathematical framework to study the most successful network architectures)

Public-Private Partnerships: Compound and Data Sharing in Drug Discovery and Development
https://journals.sagepub.com/doi/abs/10.1177/2472555220982268
(Data and data sharing, a key topic for pharma – here in the context of public-private partnerships)

… and certainly beyond cheminformatics …

Psychological and neural mechanisms of mindfulness for breaking bad habits (event on 25 May 2021)
https://www.eventbrite.com/e/psychological-and-neural-mechanisms-of-mindfulness-for-breaking-bad-habits-tickets-136014054699

Tech meets Art (Event on 25 May 2021)
https://www.eventbrite.de/e/tech-meets-art-tickets-153631490925?aff=LinkedIn

“Learning on knowledge graph dynamics provides an early warning of impactful research”
https://twitter.com/NaturePortfolio/status/1394625844967088130
(To remind us: not every use of machine learning is a good use of machine learning, and biases in data will perpetuate into the future, if models are generated and deployed without sufficient care, or for the wrong purpose!)

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 Meetings, please just let me know please, cheers!

Best wishes,
Andreas

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