Dear All,
I would like to circulate some current Cheminformatics- (and related) news to everyone as follows. If you have information from your side for distribution please just let me know, and I am happy to include it on the next occasion!
Please note in particular that on 30 November the first ‘Cambridge/Oxford/Berlin Joint Digital Drug Discovery Meeting’ will take place, simultaneously in person at all locations as well as remote! Please see below and http://www.c-inf.net for further information. Hope to see you there!
So here we go…
Events
17 November 2022
Modeller Stammtisch
Berlin, Germany
https://www.eventbrite.com/e/berlin-modeler-stammtisch-tickets-442932221197
17 November 2022
4th NovAliX Virtual Conference
Virtual Event
https://www.novalix-virtualconference.org/
28 November 2022
ELLIS Machine Learning for Molecule Discovery Workshop
Virtual Event
https://www.eventbrite.com/e/ellis-machine-learning-for-molecule-discovery-workshop-tickets-431772261457
30 November 2022
Cambridge/Oxford/Berlin Cheminformatics & Digital Drug Discovery Meeting (hybrid)
Cambridge, UK; Oxford, UK; Berlin, Germany; Remote
http://www.C-INF.net – https://CompChemKitchen.org/ – http://www.DigiDrug.NET
Programme
Why is it so Hard to Search Ultra-Large Chemical Libraries?
Roger Sayle, NextMove Software, Cambridge
Fragmenstein: Stitching Compounds Together Like a Reanimated Corpse
Matteo Ferla, Oxford Protein Informatics Group, Department of Statistics
Data-Driven Methods for Active Compound Design and Risk Assessment
Andrea Volkamer, Charité Berlin and Saarland University
Please come and join us! More details at:
http://www.C-INF.net – https://CompChemKitchen.org/ – http://www.DigiDrug.NET
1 December 2022
Computation in Drug Discovery An Insider’s View
Virtual Event
https://info.collaborativedrug.com/2022-q4-scientific-webinar
8 December 2022
NeurIPS @ Cambridge
Cambridge, UK
https://www.neuripsmeetupcambridge.info/
31 March 2023
Molecular Dynamics in Pharma
London, UK
https://mdinpharma.wordpress.com/
Jobs
AI/ML Specialist – Computational Chemistry
AstraZeneca
Cambridge, UK
https://astrazeneca.wd3.myworkdayjobs.com/Careers/job/UK—Cambridge/Senior-Data-Scientist_R-151885-2
Sr. Scientist/Scientist, Computational Chemistry
Berlin, Germany/Hybrid
HotSpot Therapeutics
https://idalab.softgarden.io/job/24170464?l=en
The Unilever Professorship of Molecular Sciences Informatics
University of Cambridge
Cambridge, UK
https://www.ch.cam.ac.uk/job/37878
Principal Research Scientist – Computational Chemistry – Technical
Eli Lilly
Alcobendas, Spain
https://careers.lilly.com/us/en/job/R-29138/Principal-Research-Scientist-Computational-Chemistry-Technical
Director of Computational Biology
Sanofi
Barcelona, Spain
https://www.linkedin.com/jobs/view/3321580018
Lead Computational Chemist
Wren Therapeutics
Cambridge, UK
https://wrentherapeutics.peoplehr.net/Pages/JobBoard/Opening.aspx?v=9e1c8a4c-1047-4d00-9f86-47c5f75df56c
Machine Learning Engineer
Molecule.one
Warsaw, Poland / Remote
https://moleculeone.notion.site/Machine-Learning-Engineer-at-Molecule-one-b4df13dd6cc84de48b31a3d0c3c0c6cf
Computational Chemistry Lead
LifeMine Therapeutics
Basel, Switzerland
https://www.linkedin.com/jobs/view/3311472412
Director Computational Molecular Design, Director Machine Learning Research
Bayer
Berlin, Germany
https://www.linkedin.com/jobs/view/3322883697
https://www.linkedin.com/jobs/view/3314169562
Postdoctoral Fellow Cheminformatics Data Scientist
Syngenta
Stein, Switzerland
https://www.linkedin.com/jobs/view/3312220183/
Eric and Wendy Schmidt AI in Science Postdoctoral Fellowships
Imperial College
London, UK
https://www.imperial.ac.uk/jobs/search/?keywords=eric wendy schmidt postdoctoral
Global Head R&D, Artificial Intelligence & Deep Analytics
Sanofi
Chilly-Mazarin, France
https://www.linkedin.com/jobs/view/3339095188/
Cheminformatics/Bioinformatics Scientist
Skills Alliance
Cambridge, UK
https://www.skillsalliance.com/job/research-scientist-bioinformatics-cheminformatics/
Job Seekers
I have a scientist from our area looking for a position:
– M.Sc. in Biostatistics,
– 3+ years of experience as acting manager of a Bioinformatics and Computational Biology lab
– Extensive experience in Data Science, Machine and Deep Learning tools and frameworks (Python, R, SQL; Pytorch, Tensorflow, etc.)
– Research experience and publications in the field of genomics and computational biology
– Familiar with Git, Linux, visualization, PostgreSQL, etc.
Please let me know in case this matches a vacancy in your organization and I will bring you in touch: andreas@drugdiscovery.net
Cheminformatics…
Virtual Screening’s Latest
https://www.science.org/content/blog-post/virtual-screening-s-latest
Docking to identify biased partial agonists against 5-HT2A
Mol* (/’molstar/) is a modern web-based open-source toolkit for visualisation and analysis of large-scale molecular data
https://molstar.org/
Matcher: An Open-Source Application for Translating Large Structure/Property Datasets into Insights for Drug Design
https://chemrxiv.org/engage/chemrxiv/article-details/63586c15aca19850f7e53e55
One Transformer Can Understand Both 2D & 3D Molecular Data
https://twitter.com/Roger98079446/status/1580958629640880128?t=l7IdKc3oX498hkLU0J-91Q&s=19
I find this focus on ‘better than SOTA’ more and more tedious (how about practical relevance?) but the integration of 2D and 3D information in a single model is probably still worth a read
Open Systems Pharmacology Software Suite 11
https://github.com/Open-Systems-Pharmacology/Suite/releases/tag/v11.0
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
https://arxiv.org/abs/2209.12487
AI4SD Conference Report 2022
https://eprints.soton.ac.uk/471408/
by Wendy Warr
… beyond cheminformatics …
JUMP Cell Painting Datasets (for 116k compounds)
https://github.com/jump-cellpainting/datasets
Let’s now find out now about predictivity for in vivo relevant endpoints!
Reviving an R&D pipeline: a step change in the Phase II success rate
https://www.sciencedirect.com/science/article/pii/S1359644620304360
From Pfizer; seems to be mostly related to exiting certain disease areas though
To TabPFN…
https://twitter.com/FrankRHutter/status/1583410845307977733
Or not to TabPFN?
https://twitter.com/predict_addict/status/1586661927249448960
Biopharmaceutical R&D outsourcing: Short-term gain for long-term pain?
https://www.sciencedirect.com/science/article/pii/S1359644622003038
From the start-up side: Be careful how to build a platform (either develop your own assets, or avoid economy of scope and spillover)
Drug Development Dashboard for Oncology
https://friendsofcancerresearch.org/drug-development-dashboard
#Unshackled: The evolving definition of asset-centricity
https://drugbaron.com/unshackled-the-evolving-definition-of-asset-centricity/
David Grainger’s blog, on asset-centricity in drug discovery and development (and investing)
BIOS — Top 100 TechBio VC Funds
https://medium.com/bios-community/bios-top-100-techbio-vc-funds-297278d90965
… might save you some time running around
Computer Science ‘cheat sheets’
https://stanford.edu/~shervine/teaching/
for AI, ML, deep learning, …
To cloud or not to cloud?
https://world.hey.com/dhh/why-we-re-leaving-the-cloud-654b47e0
… or not to cloud anymore
“AI critic Gary Marcus: Meta’s LeCun is finally coming around to the things I said years ago”
https://www.zdnet.com/article/ai-critic-gary-marcus-metas-lecun-is-finally-coming-around-to-the-things-i-said-years-ago/
Bit of recent AI gossip between Gary Marcus and Yann LeCun
Mental Illness Is Not in Your Head
https://www.bostonreview.net/articles/mental-illness-is-not-in-your-head/
There are various societal and economic drivers behind it as well
… and clearly beyond cheminformatics
This is what a true liberation military force looks like
https://twitter.com/IAPonomarenko/status/1591177590651629568
Pubs shutting down in Britain
https://www.theguardian.com/lifeandstyle/2022/oct/29/pub-the-story-of-five-boozers-forced-to-call-last-orders-for-good
“The best parallel for what Musk, Flynn, and Sachs are trying to do is the Pinochet coup in Chile on 9/11/1973”
https://twitter.com/davetroy/status/1587821451565998080
Interesting developments in the US (and worldwide) these days
20 climate photographs that changed the world
https://www.theguardian.com/environment/2022/nov/05/20-climate-photographs-that-changed-the-world
“Belfast in the 70s”
https://twitter.com/paddyraffacomedy/status/1582379777964802049
(kinda)
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; and hope to see you on 30 November in Cambridge, Oxford or Berlin – cheers!
Best wishes,
Andreas