Identification of nanomolar adenosine A2A receptor ligands using reinforcement learning and structure-based drug design - Nature Communications Here the authors combine a deep generative model with structure-based drug design and prospectively validate functionally active, nanomolar, A2A adenosine receptor ligands and solve their crystal stru...

Closing the loop on #GenAI for #GPCR #SBDD

www.nature.com/articles/s41...

tinyurl.com/yeyhfr7j

Benchmarking chemical exploration in de novo drug design with MolExp TL;DR: The Molecular Exploration (MolExp) is a new benchmark integrated into MolScore. This leverages the converse similarity principle to...

New blog post: Benchmarking chemical exploration in de novo drug design with MolExp

cheminformantics.blogspot.com/2025/02/benc...

For my first bluesky post, my first blog post...

Structure-aware generative molecular design: from 2D or 3D?

cheminformantics.blogspot.com/2024/12/stru...