Ligand-based discovery of coronavirus main protease inhibitors using MACAW molecular embeddings

• Main Authors: Jie Dong (Author), Mihayl Varbanov (Author), Stéphanie Philippot (Author), Fanny Vreken (Author), Wen-bin Zeng (Author), Vincent Blay (Author)
• Format: Book
• Published: Taylor & Francis Group, 2023-12-01T00:00:00Z.
• Subjects: article
• Online Access: Connect to this object online.

Ligand-based drug design methods are thought to require large experimental datasets to become useful for virtual screening. In this work, we propose a computational strategy to design novel inhibitors of coronavirus main protease, Mpro. The pipeline integrates publicly available screening and bindin...