Morgan Thomas
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morganthomas.bsky.social
Morgan Thomas
@morganthomas.bsky.social
520 followers 110 following 2 posts
Cheminformatics | Machine learning | Generative AI
Postdoc Computational Sciences, UPF, Barcelona
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cdg-gpcr.bsky.social
Closing the loop on #GenAI for #GPCR #SBDD

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

tinyurl.com/yeyhfr7j
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...
www.nature.com
July 2, 2025 at 12:01 PM
morganthomas.bsky.social
New blog post: Benchmarking chemical exploration in de novo drug design with MolExp

cheminformantics.blogspot.com/2025/02/benc...
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...
cheminformantics.blogspot.com
February 7, 2025 at 12:16 PM
morganthomas.bsky.social
For my first bluesky post, my first blog post...

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

cheminformantics.blogspot.com/2024/12/stru...
December 18, 2024 at 4:57 PM