Former Clare Hall PhD student @srijitseal.com has recently led a landmark collaboration between over 30 scientists to outline the essential pillars for using machine learning (ML) to predict chemical toxicity. Read more ⬇️ www.clarehall.cam.ac.uk/news/dr-srij...

So, you want to replace animal models with AI? We spent the last two years collaboratively exploring AI for toxicology with 33 scientists from 14 leading pharmaceutical companies and 6 research institutes! 🏆 American Chemical Society Editor's Choice! pubs.acs.org/doi/10.1021/...

A model evaluated 234 toxic and 596 non-toxic compounds using structural fingerprints and achieved an F1 score of 0.440; what could be wrong? Of course, one answer is that it’s a great model. What’s another possibility?

Today I learned that Hedwig actually died in Harry Potter? How did I even miss this? 😭😭

Thank you for highlighting our work! Use DILIpred to figure out if your compounds have any DILI risk, with mechanistic features :D DILIPred was bulit with over 15k compounds and covers a large chemcial space!

Excited to join Merck US as a Senior Research Scientist! If you are in Philly area, would be happy to catchup!

Machine Learning in Drug Discovery Resources page updated for 2025. github.com/PatWalters/r...

pip install infoalign! Add biological information to your chemcial fingerprints, using only SMILES as input! I'm thrilled to share that our paper "Learning Molecular Representation in a Cell" has been accepted to ICLR 2025! 🎉

Thou shalt not promise lower grocery prices and then deliver war against Panama, Canada, and Greenland.

Open #postdoc position in *Organic/Medicinal Chemistry* for generative #AI in Drug Discovery — join us @tueindhoven.bsky.social 💪🏻 Funded by the European Research Council (ERC). Deadline: Jan 15, 25 jobs.tue.nl/nl/vacature/... Repost appreciated!

“Your scientists were so preoccupied with whether or not they could, they didn't stop to think if they should”

I don't think it's widely clear to the #RadiologyAI community just how poorly GPT-4V compares with the top report generation models on chest X-rays, like MedVersa or MAIRA-2. It's clear we need a way to track progress.

Atomic orbitals at the beach #chemsky 🧪

The next Cambridge Cheminformatics Newsletter, December 2024 Edition is out! Containing upcoming related events, news jobs and resources For details please see: www.drugdiscovery.net/2024/12/22/c... Have a good Christmas/Holiday period everyone! All the best and see you in 2025, Andreas

Here's a Cheminformatics Starter pack! Let me know if you would like to be added! And more importantly, do encourage people to join the blue skies :D

I did the experiment myself! Having an Android phone saves you 25% costs and the phone pays for itself in 10 Uber rides! Uber and other apps cost up to 30% more on iPhones than on Androids for the same orders. Don’t get me wrong, by all means buy an iPhone! Keep an Android on the side for orders 🤪

🎉 I'm starting my own lab at EMBL-EBI (Cambridge, UK; June 2025) 🎉 We will focus on identifying and characterizing chemical hazards to humans and ecosystems using computational biology methods. I am beginning the search for two postdocs now - stay tuned for more details! ewaldlab.org

New Year, new job? Delighted to announce two early-career-level (post-BA/BS or MA) positions in my lab, and an open call for computational postdocs at the Broad! First, an image analysis associate - work on high content screens for all kinds of cells and dimensionalities! See more at link (1/4)

We've a postdoc opening for our lab at the Broad: Cambridge MA! Must have experience in toxicology + data science Work on the wonderful OASIS dataset we are producing... Cell Painting, transcriptomics, proteomics in various liver cell and tissue models! broad.io/mlcbpostdoc

Pack 3 now up to 69/150!

It’s not that large is it… hmm

Note: most MIT professors I know are honest and morally upright

Postdoctoral Opportunity!

Thinking about implementing the Cell Painting assay? Here’s a guide to how it can help in Drug Discovery! t.co/hW1jOhAg7q

My (I think funny) take on AlphaFold3 and equivariance: There are many versions of AF3 which may be better at different tasks — The one they publicly released is as diametrically opposite in terms of architecture (no equivariance, no frames, generative) to RosettaFold-AllAtom.

212e, I won’t miss you! Not at all!

Due to recent events and such...

When the size of test data is 5 compounds and accuracy is 100% 😌

rdcu.be/d2vHH

We’re thrilled to share our Nature Methods review on #CellPainting — your go-to resource for mastering Cell Painting! From MOA and toxicity prediction to contributing to candidate drugs in clinical trials, we’ve distilled 10 years of insights!

The JUMP-Cell Painting findings with genetic perturbations are now released!

Scientists, academics, researchers: We’re excited to share that @altmetric.com is now tracking mentions of your research on Bluesky! 🧪

ICLR ACs - save us!

Calling all systems and computational biologists in search of a faculty position: We have Assistant and Associate Professor positions! 🚀 Pittsburgh is beautiful, and we are doing amazing science here. cfopitt.taleo.net/careersectio... cfopitt.taleo.net/careersectio... Please apply by Dec 2!

Join the Cheminformatics, Machine Learning in Chemistry and Drug Discovery Starter Pack!

You don't need to be a rocket scientist or a brain surgeon to see why Bluesky is the place to be. But welcome scientists, thank you for joining us! 👋

Just announced: 2025 Computer-Aided Drug Design (CADD) GRC program The topic: "Exploring the Synergy of Machine Learning and Physics-Based Computational Chemistry to Accelerate Drug Discovery" It is shaping up to be a seminal conference. Hope to see you there! www.grc.org/computer-aid...

Will save more time that asking ChatGPT!

DockFormer: Efficient Multi-Modal Receptor-Ligand Interaction Prediction using Pair Transformer 🧬🖥️ biorxiv.org/cgi/content/...

Do you want to make biological sense of Cell Painting images? Try BioMorph! BioMorph maps CellProfiler features to a new feature space that’s more interpretable and contains the same signal strength. Try it at broad.io/BioMorph !

My experience in 🦋 right now is a lot like walking the halls in a big conference where I know a lot of people. 👋 👋 👋

I would add one more: start posting and replying! The only way momentum is maintained is if ppl are interesting here… don’t be a bystander just eyeing the buffet and not bringing anything to the potluck 😄

Machine Learning Research @ Pfizer is Hiring a machine learning research scientist with a strong graph learning tech-stack, and someone passionate about biomedical knowledge-graphs.

Ignoring MDPI emails is so normal now. Do they even have a single normal reputed journal?

PKSmart v3.0 is now live! pk-predictor.serve.scilifelab.se PKSmart is an open-source app we built to predict human and animal pharmacokinetic parameters. Publication is coming soon and is also available for local implementation via pip install pksmart.

Back in February, I teamed up with @bsky.app to make a comic explaining what makes Bluesky so special. I wanted to share this again, to welcome all the newskies. It's great to have you here 🙂 Welcome to Bluesky! 💙🦋 1/3

The Small Molecule Digital Chemistry group at Novo Nordisk is looking for a Senior Scientist in the computational chemistry team. Join a young, dynamic team of drug discovery scientists working with an in silico first mindset to advance pharmaceutical programs! *Closing date Nov 30th #chemjob

The Royal Society is on Bluesky! We are the independent scientific academy of the UK, founded in 1660 and dedicated to promoting excellence in science for the benefit of humanity. Follow us for the latest research, fascinating looks at science history, events and more: royalsociety.org

Ask ChatGPT, “based on what you know about me, generate an image of what you think my current life looks like” I won’t lie, I like Catan.

We started a starter pack for people at Clare Hall to keep in touch with the amazing research 🥳 Join BlueSky and let me know if you would like to be added!