Olexandr Isayev 🇺🇦 🇺🇸

olexandr.bsky.social

23 March 2025 21:31

Thanks 🙏 please come to listen my talks if you at #ACSSpring2025

Acellera

acellera.com

15 January 2025 18:18

AceForce 1.0 isn’t just for RBFE calculations—it’s also enabling advanced protein-ligand simulations using NNP/MM methodologies. Discover how AceForce enhances accuracy and efficiency in computational drug discovery.

Francesca Grisoni

fragrisoni.bsky.social

15 January 2025 18:17

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...

Darryl B McConnell

darrylbmcconnell.bsky.social

15 January 2025 18:16

I continue to be astounded about how many rings there are to choose from for drug design and how many haven't been made yet.

Günter Klambauer

gklambauer.bsky.social

13 January 2025 21:40

Inconsistency of LLMs in Molecular Representations Neat study on whether LLMs know when IUPAC and SMILES code for the same molecule (this is called "consistency"). Unsuprisingly: NO, LLMs have different representations for the same molecule! P: doi.org/10.26434/che...