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

• मुख्य लेखकों: Jie Dong (लेखक), Mihayl Varbanov (लेखक), Stéphanie Philippot (लेखक), Fanny Vreken (लेखक), Wen-bin Zeng (लेखक), Vincent Blay (लेखक)
• स्वरूप: पुस्तक
• प्रकाशित: Taylor & Francis Group, 2023-12-01T00:00:00Z.
• विषय: article
• ऑनलाइन पहुंच: 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...