Virtual library docking for cannabinoid-1 receptor agonists with reduced side effects

Virtual library docking for cannabinoid-1 receptor agonists with reduced side effects

Abstract Virtual library docking can reveal unexpected chemotypes that complement the structures of biological targets. Seeking agonists for the cannabinoid-1 receptor (CB1R), we dock 74 million tangible molecules and prioritize 46 high ranking ones for de novo synthesis and testing. Nine are active...

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Main Authors: Tia A. Tummino, Christos Iliopoulos-Tsoutsouvas, Joao M. Braz, Evan S. O’Brien, Reed M. Stein, Veronica Craik, Ngan K. Tran, Suthakar Ganapathy, Fangyu Liu, Yuki Shiimura, Fei Tong, Thanh C. Ho, Dmytro S. Radchenko, Yurii S. Moroz, Sian Rodriguez Rosado, Karnika Bhardwaj, Jorge Benitez, Yongfeng Liu, Herthana Kandasamy, Claire Normand, Meriem Semache, Laurent Sabbagh, Isabella Glenn, John J. Irwin, Kaavya Krishna Kumar, Alexandros Makriyannis, Allan I. Basbaum, Brian K. Shoichet
Format: Article
Language:English
Published: Nature Portfolio 2025-03-01
Series:Nature Communications
Online Access:https://doi.org/10.1038/s41467-025-57136-7
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