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/...

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...

pubs.acs.org

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!

@macinchem.bsky.social · last yr.

Drug-induced liver injury (DILI) is a significant concern in drug discovery, in particular because it might only be observed late in large clinical studies. Dilipred is an interesting in-silico tool using variety of approaches to identify potential for hepatotoxicity. macinchem.org/2025/03/02/u...

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...

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.

github.com

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!

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.

jobs.tue.nl

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

Nature Portfolio@natureportfolio.nature.com · 2y ago

Two machine learning algorithms can determine whether a whisky is of American or Scotch origin and identify its strongest aromas, according to research in Communications Chemistry. https://go.nature.com/3DpO8nl 🧪

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

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.

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)

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...

docs.google.com

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!

Kevin K. Yang 楊凱筌@kevinkaichuang.bsky.social · 2y ago

Three BioML starter packs now! Pack 1: go.bsky.app/2VWBcCd Pack 2: go.bsky.app/Bw84Hmc Pack 3: go.bsky.app/NAKYUok DM if you want to be included (or nominate people who should be!)

It’s not that large is it… hmm

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

Postdoctoral Opportunity!

Jess Ewald@ewaldlab.org · 2y ago

🎉 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

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

Cell Painting: a decade of discovery and innovation in cellular imaging

Nature Methods - This Review synthesizes the literature from over 10 years of Cell Painting for image-based profiling and highlights how advances in this technology enable new biological discovery...

rdcu.be

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!

Cell Painting: a decade of discovery and innovation in cellular imaging - Nature Methods

This Review synthesizes the literature from over 10 years of Cell Painting for image-based profiling and highlights how advances in this technology enable new biological discovery of cellular phenotyp...

nature.com