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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

25 May 2021
Industry Talk: Software in Biotech

26 May 2021

27 May 2021
Workshop on Open-Source Tools in Chemistry: GNINA

2 June 2021, 4-6pm (UK time)
Cambridge Cheminformatics Meeting – on Zoom, free, and open to all!


“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):

8/9 June 2021
CryoEM in Drug Discovery

9/10 June 2021
Cambridge Crystallographic Data Centre (CCDC) Discovery Science Meeting

16/17 June 2021
AI3SD/RSC-CICAG #AI4Proteins: Protein Structure Prediction Conference

25 June 2021
Complex Medicines: Understanding Safety & Efficacy

30 June/1 July 2021
Translating Ideas In Therapy (ELRIG event)

27 September 2021
4th RSC-BMCS / RSC-CICAG Artificial Intelligence in Chemistry Meeting



Director, Data Platforms and Solutions – R&D Tech
Stevenage, UK

Scientist Computational Chemistry
Copenhagen, Denmark

Senior Computational Chemist
Barcelona, Spain

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

Innovation Campus Berlin/Nuvisan
Berlin, Germany

Senior Scientist, Research Leader
Charles River
Saffron Walden or Harlow, UK

Director Computational Drug Design
Oxford, United Kingdom

Research Scientist, Applied Machine Learning
Bristol Myers Squibb
Seville, Spain

Postdoctoral Fellow, Clinical/Translational Medicine Informatics
Luxemburg University

QSAR Modeller, Technical Expert Computational Chemistry
Bracknell, UK

Scientific Software Developer
Athens, Greece


Principal/Senior Scientist Computational Chemistry
Foresite Labs
San Francisco, CA

Cheminformatics …

CICAG Open Source Tools for Chemists
(Recordings of the RSC CICAG Workshop series are now available)
ChimeraX, DataWarrior, ChEMBL, GoogleCoLab, Fragalysis, KNIME, PyMOL

Call for Papers: Cheminformatics Workflows (of the Journal of Cheminformatics, call deadline 31 October 2021)

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)

Identifying relevant compounds in patents
(by Anna Gaulton, [Sure]ChEMBL team, also asking for feedback from users)

… beyond Cheminformatics …

Geometric deep learning, from Euclid to drug design
(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
(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)

Tech meets Art (Event on 25 May 2021)

“Learning on knowledge graph dynamics provides an early warning of impactful research”
(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,

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