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Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳

@srijitseal.com

3.4K followers 4.4K following 190 posts

Senior Chemøinformatician at Merck | Postdoc@Broad Institute of MIT and Harvard, Cambridge(MA) | PhD@University of Cambridge(UK) | AI, Image Analysis, bioML, -omics data, and Cell Painting for drug discovery. srijitseal.com/tools

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Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Nov 17

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

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Clare Hall, University of Cambridge @clarehallcambridge.bsky.social · May 6

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...

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Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · May 6

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.

Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · May 6

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.

Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · May 6

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.

Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · May 6

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

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Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Apr 10

Yesss 🫢

Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Apr 10

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?

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Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Mar 10

It so sad! Please tell me the cat survived?

Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Mar 10

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

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Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Mar 2

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 @macinchem.bsky.social · Mar 2

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...

Using DILIpred – Macs in Chemistry

macinchem.org

Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Jan 26

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

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Pat Walters @wpwalters.bsky.social · Jan 23

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

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Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Jan 22

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/...

This link will take you to a page that’s not on LinkedIn

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Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Jan 22

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.

This link will take you to a page that’s not on LinkedIn

lnkd.in

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Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Jan 22

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.

This link will take you to a page that’s not on LinkedIn

lnkd.in

Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Jan 22

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! 🎉

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God @thegodpodcast.com · Jan 7

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

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Francesca Grisoni @fragrisoni.bsky.social · Dec 21

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

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Kresten Lindorff-Larsen @lindorfflarsen.bsky.social · Dec 25

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

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Pranav Rajpurkar PhD @rajpurkar.bsky.social · Dec 18

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.

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Brendan @chemscrapes.bsky.social · Dec 27

Atomic orbitals at the beach

#chemsky
🧪

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.

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Andreas Bender @andreasbender.bsky.social · Dec 22

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

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Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Nov 17

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

31 21 74

Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Dec 20

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

Srijit Seal 🇺🇸🇬🇧🇩🇪🇯🇵🇮🇳 @srijitseal.com · Dec 20

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 🤪

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