Lukas Friedrich
@lukfri.bsky.social
Applying AI in drug discovery.
Working at Merck Healthcare KGaA (Germany)
Working at Merck Healthcare KGaA (Germany)
Reposted by Lukas Friedrich
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.
Pre-registration will open in early 2026.
October 21, 2025 at 3:25 PM
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.
Pre-registration will open in early 2026.
Reposted by Lukas Friedrich
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...
🌴 🐒
Paper: arxiv.org/abs/2501.05457
Code: github.com/molML/jungle...
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...
arxiv.org
January 14, 2025 at 8:29 PM
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...
🌴 🐒
Paper: arxiv.org/abs/2501.05457
Code: github.com/molML/jungle...
Reposted by Lukas Friedrich
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...
greglandrum.github.io/rdkit-blog/p...
Using custom atom and bond invariants with fingerprint generators – RDKit blog
More fine-grained control over the details of how a fingerprint is generated.
greglandrum.github.io
January 10, 2025 at 7:27 AM
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...
greglandrum.github.io/rdkit-blog/p...
Reposted by Lukas Friedrich
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!
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
December 21, 2024 at 11:42 AM
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!
Funded by the European Research Council (ERC).
Deadline: Jan 15, 25
jobs.tue.nl/nl/vacature/...
Repost appreciated!
Reposted by Lukas Friedrich
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/...
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...
pubs.acs.org
December 10, 2024 at 1:02 PM
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/...
Reposted by Lukas Friedrich
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
greglandrum.github.io/rdkit-blog/p...
#ChemSky
Introducing Synthon Searching – RDKit blog
Searching unreasonably large chemical spaces in reasonable amounts of time.
greglandrum.github.io
December 3, 2024 at 7:21 AM
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
greglandrum.github.io/rdkit-blog/p...
#ChemSky
Reposted by Lukas Friedrich
Hello people! Get to know us a bit better, here’s our Polaris profile 🙂
Access drug discovery datasets and benchmarks today: polarishub.io
Access drug discovery datasets and benchmarks today: polarishub.io
November 21, 2024 at 7:15 PM
Hello people! Get to know us a bit better, here’s our Polaris profile 🙂
Access drug discovery datasets and benchmarks today: polarishub.io
Access drug discovery datasets and benchmarks today: polarishub.io