Dear All,
I would like to circulate some current Cheminformatics- (and related) news to everyone as follows.
In particular I would like to point out our next Berlin Digital Science for Drug Discovery Seminar which will take place on 19 October 2022 (Wednesday next week!) – please see http://digidrug.net/ (and below) for details, and we look forward to welcoming you at this event.
If you have information from your side for distribution please just let me know, and I am very happy to include it on the next occasion.
So here we go…
Events
19 October 2022
Berlin Digital Science for Drug Discovery Seminar
Virtual Event
http://digidrug.net/
Programme
De Novo Design 2.0: Challenges and Opportunities
Nadine Schneider, Novartis
https://www.linkedin.com/in/nadine-schneider-a9930511b
Simulation and Machine Learning as Complementary Tools for Drug Design
Matteo Aldeghi, Google Research
https://www.matteoaldeghi.com/
Registration Open via Zoom: https://zoom.us/meeting/register/tJEtdeusrzksHdBCRTwcFn3kL4bQ_7_7kcJb
19/26 October and 2 November 2022
Biodata and AI in Drug Discovery Webinar 1: AI and machine learning for drug development
Virtual Event
https://app.livestorm.co/front-line-genomics/biodata-and-ai-in-drug-discovery-webinar-1-ai-and-machine-learning-for-drug-development
20 October 2022
Perspectives on Generative Chemistry — Potential and Reality
Virtual Event
https://register.gotowebinar.com/register/3305261021857530636
2 November 2022
Cambridge New Therapeutics Forum (CamNTF) Meeting
Cambridge, UK
https://www.meetup.com/Cambridge-New-Therapeutics-Forum-CamNTF/events/288875953/
8 November 2022
UK QSAR Autumn 2022 Meeting
London, UK
https://ukqsar.org/index.php/2022/09/25/uk-qsar-autumn-2022-meeting/
16/17 November 2022
Neo4j Nodes 2022
Virtual Event
https://neo4j.com/nodes-2022/
24/25 November 2022
Virtual School of Chemoinformatics in Latinamerica
Virtual Event
https://www.linkedin.com/feed/update/urn:li:activity:6983925542970429440
25 November 2022
Young Modellers’ Forum 2022
Oxford, UK
https://www.mgms.org/WordPress/conferences/ymf-2022/
2 December 2022
NeurIPS Workshop on Gaussian Processes, Spatiotemporal Modeling, and Decision-making Systems
Virtual Event
https://gp-seminar-series.github.io/neurips-2022/
15-17 December 2022
8th International BAU Drug Design Congress 2022
Istanbul, Turkey
https://www.baudrugdesign2022.com
Jobs
Senior Research and Data Scientist, AI and Cheminformatics Solutions
Merck
Darmstadt, Germany
https://www.linkedin.com/jobs/view/3275028465/
Postdoc: Quantum Mechanical Descriptors for Pharmaceutical Molecular Property Prediction
University of Luxemburg
Luxemburg
https://recruitment.uni.lu/en/details.html?nPostingId=75836&nPostingTargetId=115119
Cheminformatician, Cloud/Data Engineer, Others
PangeAI, part of Pangea Botanica
London, UK or Berlin, Germany
https://pangeabotanica.bamboohr.com/careers/34
https://pangeabotanica.bamboohr.com/jobs/view.php?id=33
https://www.pangeabotanica.com/careers
Associate Principal Scientist / Senior Research Scientist – Computational Chemistry
AstraZeneca
Gothenburg, Sweden
https://careers.astrazeneca.com/job/gothenburg/associate-principal-scientist-senior-research-scientist-computational-chemistry/7684/37776580208
Senior Scientist/Associate Director, Computational Chemistry
ROME Therapeutics
United States (Remote)
https://www.linkedin.com/jobs/view/3289797596
Cheminformatics 3-6 Months Paid Internship (MSc or PhD level) – Predicting Covalent Drugs and Their Targets
Dunad Therapeutics
Cambridge, UK / Remote UK
https://www.linkedin.com/jobs/view/3313096122/
Post Doc Position in Computer-Aided Drug Design
CHT Genoa
Genoa, Italy
https://iit.taleo.net/careersection/ex/jobdetail.ftl?lang=en&job=22000081
Postdoc Artificial Intelligence/Pharmacogenomics
Amsterdam UMC
Amsterdam, The Netherlands
https://werkenbij.amsterdamumc.org/nl/vacatures/research/postdoc-artificial-intelligencepharmacogenomics-
Postdoctoral Fellowship – Protein Science Machine Learning
EMBL/AstraZeneca
Cambridge, UK
https://www.embl.org/jobs/position/EBI02081
As a follow-up to our last meeting where James was presenting: If you have any questions relating to hiring, making a career move or would just like a general discussion about the market and opportunities in AI/ML Drug Discovery focused biotechs then please contact james.thompson[]skillsalliance.com
Cheminformatics…
1st EUOS/SLAS Joint Challenge: Compound Solubility
https://www.kaggle.com/competitions/euos-slas/overview/description
“Datamol is an elegant, rdkit-powered python library to perform computational tasks on molecules”
https://datamol.io/
3rd In Silico Toxicology Conference 2022 – Recordings Now Online
https://www.youtube.com/playlist?list=PLfj_gc4RCduvma9Qye44rj1Ow9xVEc07H
“DiffDock, new non-Euclidean diffusion for molecular docking”
https://twitter.com/GabriCorso/status/1577543690255409152
“Do Current Multi-Task Optimization Methods in Deep Learning Even Help? Nope.”
https://twitter.com/davisblalock/status/1577735166864240640?t=HRJtHu6kD_KrRHgGBABXaA&s=19
“EquiFold: Protein Structure Prediction with a Novel Coarse-Grained Structure Representation”
https://twitter.com/jaehyeon_lee_ml/status/1578777254254981120?t=HDFCCJv9kC1LD3RfpVnSZw&s=19
… beyond Cheminformatics …
State of AI Report 2022
https://www.stateof.ai/
Is there evidence for exponential quantum advantage in quantum chemistry?
https://arxiv.org/abs/2208.02199
“We conclude that evidence for such an advantage across chemical space [for ground-state energy estimation] has yet to be found.”
Biopharmaceutical R&D outsourcing: Short-term gain for long-term pain?
https://www.sciencedirect.com/science/article/pii/S1359644622003038
Or: How to position your start-up
Association of Research and Development Investments With Treatment Costs for New Drugs Approved From 2009 to 2018
https://jamanetwork.com/journals/jamanetworkopen/fullarticle/2796669
Research costs seem to be an insufficient justification for high drug prices
Statistical Modeling: The Two Cultures
http://www2.math.uu.se/~thulin/mm/breiman.pdf
by Leo Breiman
No, AI probably won’t revolutionize drug development
https://www.salon.com/2022/09/24/no-ai-probably-wont-revolutionizedrug-development/
The tide is … turning?
Algorithms for Decision Making
https://algorithmsbook.com/files/dm.pdf
by Kochenderfer/Wheeler/Wray
AlphaTensor discovers more efficient ways of matrix multiplication
https://twitter.com/demishassabis/status/1577705373796016132
… but maybe stability of the algorithm matters as well in practice?
https://twitter.com/AnimaAnandkumar/status/1578060211087998993
… and clearly beyond Cheminformatics
Novel key trend in -omics data
https://twitter.com/RVirologist/status/1579798706660208641?t=L1G0dtC6G1Mu2Z7G39o0JQ&s=19
We still need the appropriate ontologies in this field though
Were you a ‘parentified child’? What happens when children have to behave like adults
https://www.theguardian.com/lifeandstyle/2022/sep/20/parentified-child-behave-like-adult
Being a child was probably easy for only few of us; luckily life tends to get easier when you get older
If you miss Britain… this will give you a proper dose of it again!
https://twitter.com/jonnoxrevanche/status/1573699136024899584
“Es regnet Bier”, by Haematom
https://music.youtube.com/watch?v=kuy2JsaWFv4
“It’s raining beer” – probably one of the most ‘eclectic’ music videos I have come across yet
Nusrat Fateh Ali Khan x Andre Antunes
https://www.youtube.com/watch?v=bp9YVQcOjgo
Pakistani Folk Song/Metal Cross-Over
The impact of coffee subtypes on incident cardiovascular disease, arrhythmias, and mortality: long-term outcomes from the UK Biobank
https://academic.oup.com/eurjpc/advance-article/doi/10.1093/eurjpc/zwac189/6704995
Make sure to have at least 2-3 cups of coffee every day (but better actually 4-5 if you wish to reduce your arrhythmia risk in particular)!
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 and have a good weekend everyone,
Andreas