Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳

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...

This initiative aligns with the FDA's recent announcement to phase out traditional animal testing in favor of more human-relevant methods. Our collective work provides a roadmap for integrating AI, ensuring safer and more efficient drug development processes.

We spoke to government experts from the National Institute of Environmental Health Sciences (NIEHS) and thought leaders from academia, including the University of Cambridge, the Broad Institute of MIT, and Harvard. This unprecedented industry-wide effort outlines a unified framework for adopting AI.

It’s a strategic blueprint, introducing pillars for success in the real world, drawing from the expertise of scientists from pharma, including GSK, Novartis, Eli Lilly and Company, Merck, AstraZeneca, Bayer | Crop Science, Pfizer, Recursion, Novo Nordisk, Sanofi, Relay Therapeutics, and others.

Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World Machine learning (ML) is increasingly valuable for predicting molecular properties and toxicity in drug discovery. However, toxicity-related end points have always been challenging to evaluate experim...

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/...

Yesss 🫢

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?

It so sad! Please tell me the cat survived?

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!

GitHub - PatWalters/resources_2025: Machine Learning in Drug Discovery Resources 2024 Machine Learning in Drug Discovery Resources 2024. Contribute to PatWalters/resources_2025 development by creating an account on GitHub.

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

Many thanks to all authors — John Arevalo, Zhenwen Liang, Anne Carpenter, Meng Jiang, and Shantanu Singh!

We look forward to continuing to advance the field of molecular representation learning with. -omics datasets!

Find out more!
github.com/liugangcode/...

By combining information bottleneck methods with context graphs, we’re able to extract minimal yet sufficient representations of molecules that lead to better predictions and generalization in downstream tasks like molecular property prediction and zero-shot molecule-morphology matching.

In this work, Gang Liu introduces InfoAlign, a new approach for learning molecular representations from cellular response data, integrating features like cell morphology and gene expression.

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.

Postdoc In Organic/Medicinal Chemistry for generative AI in Drug Discovery De TU/e is voortdurend op zoek naar wetenschappelijk en niet-wetenschappelijk personeel om haar ambities waar te maken. Kijk hier voor ons actuele vacatureaanbod.

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.

some atomic orbitals at the beach. the d, p and s orbitals are all standing on the shore watching sadly as the d-z-squared orbitals play in the water. the d-z-squared orbitals are using their doughnut shaped lobe as a flotation device.

Atomic orbitals at the beach

#chemsky
🧪

Cambridge Cheminformatics Newsletter, December 2024 Edition

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

An Android phone offers you more discounts than any subscription model 😂

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 🤪

Ewald Lab @ EMBL-EBI. We identify and characterize chemical hazards to both humans and ecosystems with cell profiling data, machine learning, and integrative data analysis.

🎉 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

Image analysis associate job description Image Analysis Associate Broad Institute of MIT and Harvard, Cambridge, MA Impact the discovery of new disease therapies in the Cimini laboratory at the Imaging Platform Join our vibrant, world-clas...

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)

Image of the job posting (see URL for full text instead)

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