Congratulations to Julien, Thierry, Geoffroy, Roland, Aengus, and Daniel from Idorsia and Professor Czodrowski on this achievement!
I am happy to share that our work was recently published in Royal Society of Chemistry Medicinal Chemistry. In this paper, we describe how at Idorsia Pharmaceuticals Ltd we were able to quickly identify new SARS-CoV-2 Mpro inhibitors during the Covid pandemic. We used deep reinforcement learning for de novo drug design to identify primary hits and then performed a hit expansion followed by docking to spot novel molecules. Finally, structure-based drug design or SAR approaches allowed us to deliver solid starting points to our hit-to-lead program. These compounds were synthesized, validated through biological assays, and even crystallized! Thanks to the collaborative work with Thierry Kimmerlin, Geoffroy Bourquin, Roland Lange, Aengus Mac Sweeney, Daniel Ritz and Professor Paul Czodrowski from Johannes Gutenberg University Mainz. Here is the link to the paper: https://lnkd.in/eC3_PBKv