Save the date! Next year's European #RDKit UGM will take place from 16-18 September in Darmstadt, Germany.
Pre-registration will open in early 2026.

The Jungle of Generative Drug Discovery: Traps, Treasures, and Ways Out "How to evaluate de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple question has no clear answer...

If you use generative #DeepLearning for molecule design, check out our latest work, where we perform a large scale analysis (~1 B designs!) and find ‘traps’, ‘treasures’ and ‘ways out’ in the jungle of generative drug discovery.
🌴 🐒

Paper: arxiv.org/abs/2501.05457
Code: github.com/molML/jungle...

The first #RDKit blog post of the year is a short one showing how to change the ways atoms and bonds are represented in fingerprints.
greglandrum.github.io/rdkit-blog/p...

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!

Ordinal Confidence Level Assignments for Regression Model Predictions We present a simple method for assigning accurate confidence levels to molecular property predictions from regression models. These confidence levels are easy to interpret and useful for making decisi...

Excellent new paper (with code) by my former colleagues Steven Kearnes and Patrick Riley describing a procedure for associating confidence levels with regression model predictions in drug discovery. pubs.acs.org/doi/10.1021/...

There's a new #RDKit blog post introducing some new functionality that I'm really excited about: doing efficient substructure and similarity searches in very large chemical libraries:
greglandrum.github.io/rdkit-blog/p...
#ChemSky

Hello people! Get to know us a bit better, here’s our Polaris profile 🙂

Access drug discovery datasets and benchmarks today: polarishub.io

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